Mrv1572004191601152D          

  5  4  0  0  0  0            999 V2000
    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
    2.8875   -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
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004259

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2

> <INCHI_KEY>
GNHMRTZZNHZDDM-UHFFFAOYSA-N

> <FORMULA>
C3H4ClN

> <MOLECULAR_WEIGHT>
89.52

> <EXACT_MASS>
89.0032268

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
8.235837029244621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chloropropanenitrile

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.6089596986666665

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
21.075599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloropropionitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Chloropropionitrile

> <CAS>
542-76-7

> <SYNONYMS>
3-chloropropanenitrile; Propanenitrile, 3-chloro-; Propionitrile, 3-chloro-

$$$$