Mrv1533007131513352D          

  6  5  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    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
    0.8250    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM016463

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3

> <INCHI_KEY>
QHDRKFYEGYYIIK-UHFFFAOYSA-N

> <FORMULA>
C5H9N

> <MOLECULAR_WEIGHT>
83.134

> <EXACT_MASS>
83.073499294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.935470622081821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutanenitrile

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.2667267606666668

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
25.3995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butanenitrile, 3-methyl-

> <JCHEM_VEBER_RULE>
1

> <NAME>
Isovaleronitrile

> <CAS>
625-28-5

> <SYNONYMS>
3-Methylbutanonitrile

$$$$