4661
  -OEChem-02102016003D

 20 20  0     0  0  0  0  0  0999 V2000
   -4.6077    0.0424    0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -0.0678    1.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    1.0970    0.3601 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7696   -1.0980    0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.0004    0.2247 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9571    0.0068   -0.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    0.0089   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    1.2136   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714   -1.2022   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    0.0025   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    1.2114   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -1.2044   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -0.0105    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.8648   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    0.9005   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    2.1621   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -2.1490   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    2.1706   -0.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -2.1651   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1660    0.0292    0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB07331

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$