Mrv1533004201504292D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020569

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H

> <INCHI_KEY>
CVNOWLNNPYYEOH-UHFFFAOYSA-N

> <FORMULA>
C7H5NO

> <MOLECULAR_WEIGHT>
119.123

> <EXACT_MASS>
119.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.795358999513617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzonitrile

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.5257766826666668

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.814997514917424

> <JCHEM_PKA_STRONGEST_BASIC>
-7.142000749624075

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
33.7605

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxybenzonitrile

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxybenzonitrile

> <CAS>
767-00-0

$$$$