Mrv1652305271900032D          

  7  7  0  0  0  0            999 V2000
   23.2644  -14.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2644  -15.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9790  -15.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5500  -15.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9790  -16.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5500  -16.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2644  -17.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003938

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

> <INCHI_KEY>
PAYRUJLWNCNPSJ-UHFFFAOYSA-N

> <FORMULA>
C6H7N

> <MOLECULAR_WEIGHT>
93.1265

> <EXACT_MASS>
93.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.285464630322043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aniline

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.1443198620000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.641818038580084

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
30.758399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aniline

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4984

> <NAME>
Aniline

> <CAS>
62-53-3

> <SYNONYMS>
Alkyl heteropolycyclic-aniline (generic); Aminobenzene; Aminophen; Anilin; Anilina; Aniline hydrobromide; Aniline oil; Aniline oil, phenylamine; Aniline reagent; Aniline(S#299)-Liq; Aniline, acs; Anilinum; Anyvim; Arylamine; Benzamine; Benzenamine; Benzene, amino; Benzene,amino (aniline); Benzeneamine; Benzidam; Benzoic acid, 2-hydroxy-3-methyl-, reaction products with 4-amino-5-hydroxy-2,7-naphthalenedisulfonic acid, 6-amino-4-hydroxy-2-naphthalenesulfonic acid and 2,2'-(1,2-ethenediyl)bis[5-aminobenzene; BIDD:ER0581; Blue oil; C.I. Oxidation base 1; CI Oxidation Base 1; Cyanol; D'Aniline; HSDB 43; Huile d'aniline; Krystallin; Kyanol; nchembio.257-comp9; Phenylamine; Phenyleneamine; Substituted benzenamine schiff base (generic)

> <TYPES>
Metabolite; Dye; Industrial/Workplace Toxin; Synthetic Compound; Carcinogen

$$$$