Mrv1652309272007382D          

  9  9  0  0  0  0            999 V2000
    0.5801    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0092    1.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    1.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1692

> <DATABASE_NAME>
t3db

> <SMILES>
N#CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2

> <INCHI_KEY>
SUSQOBVLVYHIEX-UHFFFAOYSA-N

> <FORMULA>
C8H7N

> <MOLECULAR_WEIGHT>
117.1479

> <EXACT_MASS>
117.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.748219872683695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-phenylacetonitrile

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6689429719999997

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.333495948741568

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
36.3449

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylacetonitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1692

> <NAME>
Benzeneacetonitrile

> <CAS>
140-29-4

> <SYNONYMS>
(Cyanomethyl)benzene; .omega.-cyanotoluene; 2-Phenylacetonitrile; Acetic acid, phenyl-nitrile; alpha -cyanotoluene; alpha -tolunitrile; alpha-Cyano-Toluene; alpha-Cyanotoluene; alpha-Tolunitrile; Benzeneacetonitrile, 9CI; Benzyl cyanide; Benzyl nitrile; Benzylkyanid; Benzylnitrile; Cyanophenylmethane; Enzylcyanide; laquo Omegaraquo -cyanotoluene; Omega-cyanotoluene; Phenacetonitrile; Phenyl acetyl nitrile; Phenyl-Acetonitrile; Phenylacetonitrile; Phenylacetonitrile, liquid

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Nitrile; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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