Mrv1652304152021072D          

 10 10  0  0  0  0            999 V2000
    0.9381   -1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670   -0.2277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9381   -4.3526    0.0000 O   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
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  3  0  0  0  0
  8 10  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000961

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2

> <INCHI_KEY>
AYKYOOPFBCOXSL-UHFFFAOYSA-N

> <FORMULA>
C8H7NO

> <MOLECULAR_WEIGHT>
133.1473

> <EXACT_MASS>
133.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.708892234222006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)acetonitrile

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.3653776503333332

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.094164080096675

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.490824479878434

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958759212245586

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
38.3258

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PHBC

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000961

> <GENERIC_NAME>
4-Hydroxybenzeneacetonitrile

$$$$