Mrv1572004251602092D          

  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
    0.8250    0.0000    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 Cl  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
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020885

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(Cl)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H4ClN/c1-3(4)2-5/h3H,1H3

> <INCHI_KEY>
JNAYPRPPXRWGQO-UHFFFAOYSA-N

> <FORMULA>
C3H4ClN

> <MOLECULAR_WEIGHT>
89.52

> <EXACT_MASS>
89.0032268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
8.154168554992623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloropropanenitrile

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.9407112046666666

> <ALOGPS_LOGS>
-0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
20.8701

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanenitrile, 2-chloro-

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Chloropropionitrile

$$$$