Mrv1572004201614322D          

  5  4  0  0  0  0            999 V2000
    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
    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015969

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC(Cl)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C2HCl2N/c3-2(4)1-5/h2H

> <INCHI_KEY>
STZZWJCGRKXEFF-UHFFFAOYSA-N

> <FORMULA>
C2HCl2N

> <MOLECULAR_WEIGHT>
109.94

> <EXACT_MASS>
108.9486044

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
8.276823951105655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroacetonitrile

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.11613148

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
21.5988

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloroacetonitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dichloroacetonitrile

$$$$