3D structure for 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID (DB04598)

114947
  -OEChem-10051720383D

18 18  0     0  0  0  0  0  0999 V2000
    3.6139    0.7893   -0.0373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1350   -1.8034    0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    1.2423    0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -0.7996   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -2.1394    0.1287 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -0.8472    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.2771   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -0.6989    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3066    1.5496   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.5735   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    1.6977   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    0.1591   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    2.4448   -0.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    2.6958   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -2.2672    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.9464    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -1.5127    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9098    1.1554    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04598

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWEPFJPQZFIOAU-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=C(C=CC(Cl)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)

> <INCHI_KEY>
VWEPFJPQZFIOAU-UHFFFAOYSA-N

> <FORMULA>
C7H6ClNO3

> <MOLECULAR_WEIGHT>
187.58

> <EXACT_MASS>
187.00362077

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0119370783634472

> <JCHEM_AVERAGE_POLARIZABILITY>
16.424360811398063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-chloro-3-hydroxybenzoic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7523821246666667

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.824442556621703

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.556608695299935

> <JCHEM_PKA_STRONGEST_BASIC>
1.532110097982153

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
44.8003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID (DB04598)

Structure for 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID (DB04598)