Np mrd loader

Showing NP-Card for Cheritamine (NP0048073)

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Record Information
Version2.0
Created at2022-03-17 20:50:39 UTC
Updated at2022-03-17 20:50:39 UTC
NP-MRD IDNP0048073
Secondary Accession NumbersNone
Natural Product Identification
Common NameCheritamine
DescriptionCheritamine belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Cheritamine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Cheritamine has been detected, but not quantified in, cherimoya and fruits. This could make cheritamine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048073 (Cheritamine)


  Mrv0541 02241209102D          

 43 44  0  0  0  0            999 V2000
   -2.0387    3.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    4.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    4.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736    3.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010    3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    3.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010    4.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    3.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -3.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -4.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -4.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   -3.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
Download

3D MOL for NP0048073 (Cheritamine)

Download
3D SDF for NP0048073 (Cheritamine)

  Mrv0541 02241209102D          

 43 44  0  0  0  0            999 V2000
   -2.0387    3.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876    2.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    4.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084    4.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736    3.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010    3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    3.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8081    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010    4.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    1.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    3.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0826    2.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048    3.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2341    3.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9412    2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    2.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    2.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8081    1.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927    0.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336   -3.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238   -4.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -4.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867   -3.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -3.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -1.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C40H68N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-40(43)41-35-34-37-36-42-39-32-30-29-31-38(37)39/h5-6,29-32,36,42H,2-4,7-28,33-35H2,1H3,(H,41,43)/b6-5-

> <INCHI_KEY>
LXLNMBSRXCWRHE-WAYWQWQTSA-N

> <FORMULA>
C40H68N2O

> <MOLECULAR_WEIGHT>
592.9807

> <EXACT_MASS>
592.533164808

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
80.86325620909095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(25Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide

> <ALOGPS_LOGP>
10.57

> <JCHEM_LOGP>
13.647252198333332

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.64233698172179

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.903542164854247

> <JCHEM_PKA_STRONGEST_BASIC>
-0.245108954506842

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
189.7872

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(25Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048073 (Cheritamine)
Download
PDB for NP0048073 (Cheritamine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -3.806   5.743   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.830   4.719   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.299   5.011   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.736   6.478   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.860   7.648   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -6.736   8.966   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -8.351   6.917   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.522   6.185   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.842   6.917   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.842   8.532   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.522   9.259   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.351   8.532   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.486   3.548   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.486   5.011   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.168   5.743   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.154   4.950   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.502   5.697   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.822   4.903   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.170   5.651   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.490   4.857   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.839   5.605   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.158   4.811   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.506   5.558   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.842   4.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.842   3.247   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.506   2.477   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.506   0.936   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.171   0.166   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.771  -1.318   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.286  -1.719   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.886  -3.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.401  -3.604   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -5.088   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.517  -5.489   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.116  -6.973   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.632  -7.374   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.231  -8.858   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.253  -9.259   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.589  -8.488   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.589  -6.948   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.924  -6.177   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.924  -4.636   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.013  -3.548   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   12                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12    6    7   11                                                  
CONECT   13   14                                                            
CONECT   14    1   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

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3D PDB for NP0048073 (Cheritamine)
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SMILES for NP0048073 (Cheritamine)
CCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2
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INCHI for NP0048073 (Cheritamine)
InChI=1S/C40H68N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-40(43)41-35-34-37-36-42-39-32-30-29-31-38(37)39/h5-6,29-32,36,42H,2-4,7-28,33-35H2,1H3,(H,41,43)/b6-5-
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Synonyms
ValueSource
NB-(25-Triacontenoyl)tryptamineHMDB
(25Z)-N-[2-(1H-indol-3-yl)Ethyl]triacont-25-enimidateGenerator
Chemical FormulaC40H68N2O
Average Mass592.9807 Da
Monoisotopic Mass592.53316 Da
IUPAC Name(25Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide
Traditional Name(25Z)-N-[2-(1H-indol-3-yl)ethyl]triacont-25-enamide
CAS Registry Number223696-37-5
SMILES
CCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCC1=CNC2=C1C=CC=C2
InChI Identifier
InChI=1S/C40H68N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-40(43)41-35-34-37-36-42-39-32-30-29-31-38(37)39/h5-6,29-32,36,42H,2-4,7-28,33-35H2,1H3,(H,41,43)/b6-5-
InChI KeyLXLNMBSRXCWRHE-WAYWQWQTSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Annona cherimolaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassIndoles  
Direct Parent3-alkylindoles  
Alternative Parents
Substituents
  • 3-alkylindole
    • 

  • Fatty amide
    • 

  • N-acyl-amine
    • 

  • Substituted pyrrole
    • 

  • Benzenoid
    • 

  • Fatty acyl
    • 

  • Pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP10.57ALOGPS
logP13.65ChemAxon
logS-8ALOGPS
pKa (Strongest Acidic)15.9ChemAxon
pKa (Strongest Basic)-0.25ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area44.89 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity189.79 m³·mol⁻¹ChemAxon
Polarizability80.86 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034872  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013446  
KNApSAcK IDC00026908  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101428698  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available