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Showing NP-Card for Glucosinalbin 4-(4-acetylrhamnoside) (NP0335470)

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Record Information
Version2.0
Created at2024-09-11 01:45:20 UTC
Updated at2024-09-11 01:45:20 UTC
NP-MRD IDNP0335470
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlucosinalbin 4-(4-acetylrhamnoside)
DescriptionGlucosinalbin 4-(4-acetylrhamnoside) belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Based on a literature review very few articles have been published on Glucosinalbin 4-(4-acetylrhamnoside).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335470 (Glucosinalbin 4-(4-acetylrhamnoside))


  Mrv2104 05262304172D          

 40 42  0  0  0  0            999 V2000
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 14  2  0  0  0  0
 24  8  1  0  0  0  0
 25 10  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 34  9  1  0  0  0  0
 34 21  1  0  0  0  0
 35 10  1  0  0  0  0
 35 20  1  0  0  0  0
 36 12  1  0  0  0  0
 36 21  1  0  0  0  0
 37 13  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 14  1  0  0  0  0
 39 22  1  0  0  0  0
 40 31  1  0  0  0  0
 40 32  2  0  0  0  0
 40 33  2  0  0  0  0
 40 38  1  0  0  0  0
M  END
Download

3D MOL for NP0335470 (Glucosinalbin 4-(4-acetylrhamnoside))

Download
3D SDF for NP0335470 (Glucosinalbin 4-(4-acetylrhamnoside))

  Mrv2104 05262304172D          

 40 42  0  0  0  0            999 V2000
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 14  2  0  0  0  0
 24  8  1  0  0  0  0
 25 10  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 34  9  1  0  0  0  0
 34 21  1  0  0  0  0
 35 10  1  0  0  0  0
 35 20  1  0  0  0  0
 36 12  1  0  0  0  0
 36 21  1  0  0  0  0
 37 13  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 14  1  0  0  0  0
 39 22  1  0  0  0  0
 40 31  1  0  0  0  0
 40 32  2  0  0  0  0
 40 33  2  0  0  0  0
 40 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2=CC=C(C\C(SC3OC(CO)C(O)C(O)C3O)=N/OS(O)(=O)=O)C=C2)C(O)C(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+

> <INCHI_KEY>
GYVDCHYBTDOMRS-OEAKJJBVNA-N

> <FORMULA>
C22H31NO15S2

> <MOLECULAR_WEIGHT>
613.6

> <EXACT_MASS>
613.11351165

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.472972722142785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid

> <JCHEM_LOGP>
-3.54321081837252

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.042812004013758

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8216093867967544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5134122723753953

> <JCHEM_POLAR_SURFACE_AREA>
251.32999999999993

> <JCHEM_REFRACTIVITY>
131.88009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335470 (Glucosinalbin 4-(4-acetylrhamnoside))
Download
PDB for NP0335470 (Glucosinalbin 4-(4-acetylrhamnoside))
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       1.334  16.170   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.106   5.596   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.566   8.264   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.669   7.700   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   39  S   UNK     0       6.668   2.310   0.000  0.00  0.00           S+0
HETATM   40  S   UNK     0       9.336   6.930   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    5   11                                                       
CONECT    4    6   11                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7   11   14                                                       
CONECT    8   13   24                                                       
CONECT    9    1   20   34                                                  
CONECT   10    2   25   35                                                  
CONECT   11    3    4    7                                                  
CONECT   12    5    6   36                                                  
CONECT   13    8   15   37                                                  
CONECT   14    7   23   39                                                  
CONECT   15   13   16   26                                                  
CONECT   16   15   19   27                                                  
CONECT   17   18   20   28                                                  
CONECT   18   17   21   29                                                  
CONECT   19   16   22   30                                                  
CONECT   20    9   17   35                                                  
CONECT   21   18   34   36                                                  
CONECT   22   19   37   39                                                  
CONECT   23   14   38                                                       
CONECT   24    8                                                            
CONECT   25   10                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   40                                                            
CONECT   32   40                                                            
CONECT   33   40                                                            
CONECT   34    9   21                                                       
CONECT   35   10   20                                                       
CONECT   36   12   21                                                       
CONECT   37   13   22                                                       
CONECT   38   23   40                                                       
CONECT   39   14   22                                                       
CONECT   40   31   32   33   38                                             
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

Download
3D PDB for NP0335470 (Glucosinalbin 4-(4-acetylrhamnoside))
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SMILES for NP0335470 (Glucosinalbin 4-(4-acetylrhamnoside))
CC1OC(OC2=CC=C(C\C(SC3OC(CO)C(O)C(O)C3O)=N/OS(O)(=O)=O)C=C2)C(O)C(O)C1OC(C)=O
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INCHI for NP0335470 (Glucosinalbin 4-(4-acetylrhamnoside))
InChI=1/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+
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SynonymsNot Available
Chemical FormulaC22H31NO15S2
Average Mass613.6000 Da
Monoisotopic Mass613.11351 Da
IUPAC Name{[(E)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid
Traditional Name[(E)-[2-(4-{[5-(acetyloxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}phenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC1OC(OC2=CC=C(C\C(SC3OC(CO)C(O)C(O)C3O)=N/OS(O)(=O)=O)C=C2)C(O)C(O)C1OC(C)=O
InChI Identifier
InChI=1/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+
InChI KeyGYVDCHYBTDOMRS-OEAKJJBVNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentAlkylglucosinolates  
Alternative Parents
Substituents
  • Alkylglucosinolate
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  • Phenolic glycoside
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  • Glycosyl compound
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  • O-glycosyl compound
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  • S-glycosyl compound
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  • Phenoxy compound
    • 

  • Phenol ether
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  • Monocyclic benzene moiety
    • 

  • Benzenoid
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  • Oxane
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  • Monothioacetal
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  • Organic sulfuric acid or derivatives
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  • Carboxylic acid ester
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  • Secondary alcohol
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  • Polyol
    • 

  • Oxacycle
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  • Carboxylic acid derivative
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  • Monocarboxylic acid or derivatives
    • 

  • Organoheterocyclic compound
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  • Sulfenyl compound
    • 

  • Acetal
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  • Alcohol
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  • Organonitrogen compound
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  • Organosulfur compound
    • 

  • Organic nitrogen compound
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  • Hydrocarbon derivative
    • 

  • Organopnictogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Primary alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.5ChemAxon
pKa (Strongest Acidic)-1.8ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area251.33 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity131.88 m³·mol⁻¹ChemAxon
Polarizability58.47 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available