Mrv1652303202019002D          

  9  9  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4216

> <DATABASE_NAME>
t3db

> <SMILES>
O=N(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
LQNUZADURLCDLV-UHFFFAOYSA-N

> <FORMULA>
C6H5NO2

> <MOLECULAR_WEIGHT>
123.1094

> <EXACT_MASS>
123.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.263492274669511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrobenzene

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.9132300053333333

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.634151969747997

> <JCHEM_POLAR_SURFACE_AREA>
43.14

> <JCHEM_REFRACTIVITY>
32.3785

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrobenzene

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4216

> <NAME>
Nitrobenzene

> <CAS>
98-95-3

> <SYNONYMS>
4-Hydroxynitrobenzene; Essence of Mirbane; Essence of Myrbane; Hydroxy(phenyl)azane oxide; Mirbane oil; Niphen; Nitro-Benzene; Nitrobenzeen; Nitrobenzen; Nitrobenzol; Nitrobenzol, liquid(DOT); Oil of Mirbane; Oil of Myrbane; p-Nitrophenol; PNP; Pnp, p-nitrophenol; Rcra waste number U169

> <TYPES>
Organic Compound; Solvent; Pesticide; Explosive Agent; Pollutant; Metabolite; Dye; Cigarette Toxin; Industrial/Workplace Toxin; Synthetic Compound

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