Np mrd loader

Showing NP-Card for 5-(Acetylamino)-2-nitrobenzoic acid (NP0002642)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2020-11-23 18:25:54 UTC
Updated at2021-08-12 19:51:44 UTC
NP-MRD IDNP0002642
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-(Acetylamino)-2-nitrobenzoic acid
Provided ByBMRBBMRB logo
Description5-Acetylamino-2-nitrobenzoic acid is also known as 2-nitro-5-acetylaminobenzoate. It was first documented in 2008 (PMID: 17984079). Based on a literature review very few articles have been published on 5-acetylamino-2-nitrobenzoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002642 (5-(Acetylamino)-2-nitrobenzoic acid)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.4929   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -1.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    0.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.8047    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4739    2.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.4849    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5067   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -3.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    0.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927   -0.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    2.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    3.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    3.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -3.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16  5  1  0
  1 17  1  1
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
 15 23  1  0
 16 24  1  0
M  CHG  2   9   1  11  -1
M  END
Download

3D MOL for NP0002642 (5-(Acetylamino)-2-nitrobenzoic acid)

NP0002642
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2664   -0.1836    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.2971    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -0.9543    2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.3100    0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    0.3090   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.9138   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.9614   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    0.3956   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    0.4884   -1.2181 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5275    0.4993   -2.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    0.5636   -0.5020 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5973   -0.2043    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -0.8785    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -1.3837    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -1.0399    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -0.2344    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -1.1166    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    0.6390    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.0483    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    0.8495   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.3559   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.4397   -2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -1.7644    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.7168    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
 15 23  1  0
 16 24  1  0
M  CHG  2   9   1  11  -1
M  END
Download

3D SDF for NP0002642 (5-(Acetylamino)-2-nitrobenzoic acid)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.4929   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2268   -1.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2593    0.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    0.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2403    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    0.8047    0.0000 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.4739    2.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5064   -0.4849    0.0000 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.5067   -0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -3.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728   -1.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741   -2.0975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5117    0.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9927   -0.6164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    2.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    3.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078    3.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -3.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -1.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16  5  1  0
  1 17  1  1
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
 15 23  1  0
 16 24  1  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_ID>
NP0002642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C([H])=C([H])C(N([H])C(=O)C([H])([H])[H])=C1[H])[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)

> <INCHI_KEY>
ZSHFMOUMOUOGKI-UHFFFAOYSA-N

> <FORMULA>
C9H8N2O5

> <MOLECULAR_WEIGHT>
224.172

> <EXACT_MASS>
224.043321366

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
19.885461788406037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-acetamido-2-nitrobenzoic acid

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.8085232806666669

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.19684151965448

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4845866881145802

> <JCHEM_PKA_STRONGEST_BASIC>
-4.451259504286017

> <JCHEM_POLAR_SURFACE_AREA>
109.53999999999999

> <JCHEM_REFRACTIVITY>
54.49770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetamido-2-nitrobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002642 (5-(Acetylamino)-2-nitrobenzoic acid)

NP0002642
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2664   -0.1836    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -0.2971    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -0.9543    2.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.3100    0.2026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    0.3090   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    0.9138   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158    0.9614   -1.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    0.3956   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578    0.4884   -1.2181 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5275    0.4993   -2.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937    0.5636   -0.5020 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5973   -0.2043    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -0.8785    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -1.3837    2.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380   -1.0399    1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -0.2344    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -1.1166    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    0.6390    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    0.0483    2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    0.8495   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.3559   -1.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3800    1.4397   -2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093   -1.7644    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.7168    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16  5  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
 15 23  1  0
 16 24  1  0
M  CHG  2   9   1  11  -1
M  END
Download

PDB for NP0002642 (5-(Acetylamino)-2-nitrobenzoic acid)

HEADER    PROTEIN                                 12-NOV-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 78076                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-NOV-20         0                                  
HETATM    1  C   UNK     0      -4.172   0.218   0.369  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.059  -1.830  -0.182  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.464  -1.871  -0.199  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.163   0.574  -0.260  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.735   0.282   0.498  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.618  -0.598  -0.171  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.581   0.571  -0.240  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.256  -0.692  -0.210  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.189   1.828  -0.211  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.951  -0.596  -0.068  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.590  -0.857  -0.165  0.00  0.00           N+1
HETATM   12  O   UNK     0      -2.315   1.194   1.201  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.699   2.763   0.424  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.212   2.114  -0.814  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.118  -1.678   0.483  0.00  0.00           O-1
HETATM   16  O   UNK     0       4.354  -0.226  -0.781  0.00  0.00           O+0
HETATM   17  H   UNK     0      -4.532   1.116  -0.138  0.00  0.00           H+0
HETATM   18  H   UNK     0      -4.506  -0.650  -0.202  0.00  0.00           H+0
HETATM   19  H   UNK     0      -4.634   0.170   1.357  0.00  0.00           H+0
HETATM   20  H   UNK     0      -0.461  -2.712  -0.157  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.902  -2.797  -0.196  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.341   1.462  -0.344  0.00  0.00           H+0
HETATM   23  H   UNK     0      -2.380  -1.348  -0.423  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.061   3.564   0.429  0.00  0.00           H+0
CONECT    1    5   17   18   19                                             
CONECT    2    3    6   20                                                  
CONECT    3    2    8   21                                                  
CONECT    4    6    7   22                                                  
CONECT    5    1   10   12                                                  
CONECT    6    2    4   10                                                  
CONECT    7    4    9    8                                                  
CONECT    8    3    7   11                                                  
CONECT    9    7   13   14                                                  
CONECT   10    5    6   23                                                  
CONECT   11    8   15   16                                                  
CONECT   12    5                                                            
CONECT   13    9   24                                                       
CONECT   14    9                                                            
CONECT   15   11                                                            
CONECT   16   11                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    2                                                            
CONECT   21    3                                                            
CONECT   22    4                                                            
CONECT   23   10                                                            
CONECT   24   13                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END
Download

3D PDB for NP0002642 (5-(Acetylamino)-2-nitrobenzoic acid)

COMPND    NP0002642
HETATM    1  C1  UNL     1       4.266  -0.184   1.406  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.798  -0.297   1.266  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.202  -0.954   2.137  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.139   0.310   0.203  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.747   0.309  -0.087  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.287   0.914  -1.264  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.016   0.961  -1.607  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.026   0.396  -0.792  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.358   0.488  -1.218  1.00  0.00           N1+
HETATM   10  O2  UNL     1      -3.528   0.499  -2.485  1.00  0.00           O  
HETATM   11  O3  UNL     1      -4.494   0.564  -0.502  1.00  0.00           O1-
HETATM   12  C7  UNL     1      -1.597  -0.204   0.364  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.504  -0.879   1.267  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.021  -1.384   2.356  1.00  0.00           O  
HETATM   15  O5  UNL     1      -3.838  -1.040   1.082  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.219  -0.234   0.693  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.791  -1.117   1.106  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.698   0.639   0.775  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.585   0.048   2.449  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.789   0.850  -0.473  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.023   1.356  -1.917  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.380   1.440  -2.531  1.00  0.00           H  
HETATM   23  H7  UNL     1      -4.409  -1.764   1.497  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.064  -0.717   1.616  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    3    4
CONECT    4    5   20
CONECT    5    6    6   16
CONECT    6    7   21
CONECT    7    8    8   22
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   23
CONECT   16   24
END
Download

SMILES for NP0002642 (5-(Acetylamino)-2-nitrobenzoic acid)

[H]OC(=O)C1=C(C([H])=C([H])C(N([H])C(=O)C([H])([H])[H])=C1[H])[N+]([O-])=O
Download

INCHI for NP0002642 (5-(Acetylamino)-2-nitrobenzoic acid)

InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
Download
View in JSmol
Synonyms
ValueSource
2-Nitro-5-acetylaminobenzoic acidChEBI
2-Nitro-5-acetylaminobenzoateGenerator
5-Acetylamino-2-nitrobenzoateGenerator
5-Acetamido-2-nitrobenzoateGenerator
Chemical FormulaC9H8N2O5
Average Mass224.1720 Da
Monoisotopic Mass224.04332 Da
IUPAC Name5-acetamido-2-nitrobenzoic acid
Traditional Name5-acetamido-2-nitrobenzoic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)C1=C(C([H])=C([H])C(N([H])C(=O)C([H])([H])[H])=C1[H])[N+]([O-])=O
InChI Identifier
InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
InChI KeyZSHFMOUMOUOGKI-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.01ALOGPS
logP0.81ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)1.48ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area109.54 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.5 m³·mol⁻¹ChemAxon
Polarizability19.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID70454
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID86569
Good Scents IDNot Available
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]