Mrv1533004261503422D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004183

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3

> <INCHI_KEY>
GYCMBHHDWRMZGG-UHFFFAOYSA-N

> <FORMULA>
C4H5N

> <MOLECULAR_WEIGHT>
67.091

> <EXACT_MASS>
67.042199165

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.284511933846428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylprop-2-enenitrile

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.1531133153333335

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
20.6278

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacrylonitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
Methacrylonitrile

> <CAS>
126-98-7

> <SYNONYMS>
2-methylprop-2-enenitrile; 2-Propenenitrile, 2-methyl-; Methyl Acrylonitrile

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