Mrv2104 01102312232D          

  5  4  0  0  0  0            999 V2000
   -3.1917    2.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    2.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6207    2.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    1.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003039

> <DATABASE_NAME>
phytohub

> <SMILES>
C=CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2

> <INCHI_KEY>
SJNALLRHIVGIBI-UHFFFAOYSA-N

> <FORMULA>
C4H5N

> <MOLECULAR_WEIGHT>
67.091

> <EXACT_MASS>
67.042199165

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.2715431412901665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-3-enenitrile

> <JCHEM_LOGP>
0.6757196779999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
20.895

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
allyl cyanide

> <JCHEM_VEBER_RULE>
1

$$$$