Np mrd loader

Showing NP-Card for Enterocin L50 (NP0339534)

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Record Information
Version2.0
Created at2024-09-11 22:19:03 UTC
Updated at2024-09-11 22:19:03 UTC
NP-MRD IDNP0339534
Secondary Accession NumbersNone
Natural Product Identification
Common NameEnterocin L50
DescriptionEnterocin L50 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Enterocin L50 is a very strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339534 (Enterocin L50)


  Mrv0541 09111223342D          

 39 41  0  0  0  0            999 V2000
   -4.2390    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    0.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    1.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -0.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -0.9835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.0362    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    1.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    0.9106    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
Download

3D MOL for NP0339534 (Enterocin L50)

Download
3D SDF for NP0339534 (Enterocin L50)

  Mrv0541 09111223342D          

 39 41  0  0  0  0            999 V2000
   -4.2390    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    0.3692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    0.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101    1.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -0.0433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -0.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384   -0.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5629   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -0.9835    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0001    0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.0362    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    1.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    0.9106    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -1.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -0.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    1.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8581    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339534

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC(=C(Cl)C=C1)C(F)(F)F)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H32ClF3N2O2.ClH/c1-35(2)27(37)29(22-9-5-3-6-10-22,23-11-7-4-8-12-23)17-20-36-18-15-28(38,16-19-36)24-13-14-26(31)25(21-24)30(32,33)34;/h3-14,21,38H,15-20H2,1-2H3;1H

> <INCHI_KEY>
GEWHMNRKXIVZJF-UHFFFAOYSA-N

> <FORMULA>
C30H33Cl2F3N2O2

> <MOLECULAR_WEIGHT>
581.496

> <EXACT_MASS>
580.187118339

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.613968559033935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride

> <JCHEM_LOGP>
5.649039340333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.904154046272907

> <JCHEM_PKA_STRONGEST_BASIC>
9.316513986884377

> <JCHEM_POLAR_SURFACE_AREA>
43.78

> <JCHEM_REFRACTIVITY>
145.2927

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339534 (Enterocin L50)
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PDB for NP0339534 (Enterocin L50)
HEADER    PROTEIN                                 11-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-12         0                                  
HETATM    1  C   UNK     0      -7.913   1.459   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -6.579   0.689   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -7.055  -0.776   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.246   1.459   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.246   2.999   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.912   0.689   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.578  -0.081   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.245   0.689   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.089  -0.081   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.423   0.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.757  -0.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.757  -1.621   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.423  -2.391   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.089  -1.621   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.296  -1.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.112  -0.369   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.651  -0.422   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.374  -1.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.558  -3.088   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.019  -3.034   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       8.913  -1.836   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       7.467   0.884   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       8.773   0.068   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       8.283   2.190   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       6.161   1.700   0.000  0.00  0.00           F+0
HETATM   26  O   UNK     0       3.573  -2.927   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.682  -0.645   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.912  -1.978   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.682  -3.312   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.222  -3.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.992  -1.978   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.222  -0.645   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.142   2.023   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.912   3.356   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.142   4.690   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.602   4.690   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.832   3.356   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.602   2.023   0.000  0.00  0.00           C+0
HETATM   39 Cl   UNK     0      13.093   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27   33                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15   26                                             
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   17   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26   12                                                            
CONECT   27    6   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33    6   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

Download
3D PDB for NP0339534 (Enterocin L50)
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SMILES for NP0339534 (Enterocin L50)
Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC(=C(Cl)C=C1)C(F)(F)F)(C1=CC=CC=C1)C1=CC=CC=C1
Download
INCHI for NP0339534 (Enterocin L50)
InChI=1S/C30H32ClF3N2O2.ClH/c1-35(2)27(37)29(22-9-5-3-6-10-22,23-11-7-4-8-12-23)17-20-36-18-15-28(38,16-19-36)24-13-14-26(31)25(21-24)30(32,33)34;/h3-14,21,38H,15-20H2,1-2H3;1H
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View in JSmol
Synonyms
ValueSource
Fluperamide HCLHMDB
Fluperamide hydrochlorideHMDB
Chemical FormulaC30H33Cl2F3N2O2
Average Mass581.4960 Da
Monoisotopic Mass580.18712 Da
IUPAC Name4-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride
Traditional Name4-{4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl}-N,N-dimethyl-2,2-diphenylbutanamide hydrochloride
CAS Registry NumberNot Available
SMILES
Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC(=C(Cl)C=C1)C(F)(F)F)(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C30H32ClF3N2O2.ClH/c1-35(2)27(37)29(22-9-5-3-6-10-22,23-11-7-4-8-12-23)17-20-36-18-15-28(38,16-19-36)24-13-14-26(31)25(21-24)30(32,33)34;/h3-14,21,38H,15-20H2,1-2H3;1H
InChI KeyGEWHMNRKXIVZJF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassDiphenylmethanes  
Direct ParentDiphenylmethanes  
Alternative Parents
Substituents
  • Diphenylmethane
    • 

  • Phenylpiperidine
    • 

  • Trifluoromethylbenzene
    • 

  • Phenylacetamide
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Aralkylamine
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Piperidine
    • 

  • N-acyl-amine
    • 

  • Tertiary alcohol
    • 

  • Tertiary carboxylic acid amide
    • 

  • Tertiary amine
    • 

  • Amino acid or derivatives
    • 

  • Carboxamide group
    • 

  • Tertiary aliphatic amine
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Hydrochloride
    • 

  • Alkyl fluoride
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Organofluoride
    • 

  • Organonitrogen compound
    • 

  • 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
logP5.65ChemAxon
pKa (Strongest Acidic)13.9ChemAxon
pKa (Strongest Basic)9.32ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.78 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity145.29 m³·mol⁻¹ChemAxon
Polarizability54.61 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0038285  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB017607  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound214899  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available