Mrv1909 02282018382D          

 11 11  0  0  0  0            999 V2000
    0.0000    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.8302    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4254    0.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    1.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    1.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.4230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4167   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
M  CHG  2   4   1   9  -1
M  END
> <DATABASE_ID>
DB04110

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3

> <INCHI_KEY>
SYDNSSSQVSOXTN-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4048751387233195

> <JCHEM_AVERAGE_POLARIZABILITY>
14.264903354146526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-2-nitrophenol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.1230860729999996

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.167286983427147

> <JCHEM_PKA_STRONGEST_BASIC>
-6.680754482728473

> <JCHEM_POLAR_SURFACE_AREA>
63.37

> <JCHEM_REFRACTIVITY>
39.4006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04110

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02314

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Nitro-4-cresol

> <SYNONYMS>
2-Nitro-4-methylphenol; 2-Nitro-P-cresol; o-Nitro-p-cresol

$$$$