Mrv1652309272007372D          

  8  8  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 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  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1691

> <DATABASE_NAME>
t3db

> <SMILES>
N#CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

> <INCHI_KEY>
JFDZBHWFFUWGJE-UHFFFAOYSA-N

> <FORMULA>
C7H5N

> <MOLECULAR_WEIGHT>
103.1213

> <EXACT_MASS>
103.042199165

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.833603981411567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzonitrile

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.8293420043333333

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
31.7796

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzonitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1691

> <NAME>
Benzonitrile

> <CAS>
100-47-0

> <SYNONYMS>
Benzenecarbonitrile; Benzenenitrile; Benzoic acid nitrile; C6H5-CN; Cyanobenzene; Fenylkyanid; Phenyl cyanide; Phenylcyanide

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

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