NPA
  Mrv0541 02241214002D          

 14 14  0  0  0  0            999 V2000
    0.3880    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -1.6541    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0410   -2.0666    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3880   -2.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554   -0.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    0.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169   -0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
DB08294

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)

> <INCHI_KEY>
QBHBHOSRLDPIHG-UHFFFAOYSA-N

> <FORMULA>
C8H7NO5

> <MOLECULAR_WEIGHT>
197.1449

> <EXACT_MASS>
197.032422339

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6387982322816441

> <JCHEM_AVERAGE_POLARIZABILITY>
17.143468893378273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxy-3-nitrophenyl)acetic acid

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.2474129729999999

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.752272017827568

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.018914807225639

> <JCHEM_PKA_STRONGEST_BASIC>
-6.729134626471463

> <JCHEM_POLAR_SURFACE_AREA>
100.67

> <JCHEM_REFRACTIVITY>
45.667

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08294

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID

$$$$