Mrv1909 02102021002D          

 13 13  0  0  0  0            999 V2000
   -0.3572   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  3 10  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  CHG  2  11   1  13  -1
M  END
> <DATABASE_ID>
DB07331

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)

> <INCHI_KEY>
YBADLXQNJCMBKR-UHFFFAOYSA-N

> <FORMULA>
C8H7NO4

> <MOLECULAR_WEIGHT>
181.1455

> <EXACT_MASS>
181.037507717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998258514045153

> <JCHEM_AVERAGE_POLARIZABILITY>
16.296989226430288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-nitrophenyl)acetic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5509782946666664

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.240995614566733

> <JCHEM_POLAR_SURFACE_AREA>
80.44

> <JCHEM_REFRACTIVITY>
43.6861

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
p-Nitrophenylacetic acid

> <SYNONYMS>
(4-nitrophenyl)acetic acid; 2-(p-nitrophenyl)acetic acid; 4-nitrobenzeneacetic acid; 4-nitrophenylacetic acid

$$$$