Mrv1572004201614322D          

  4  3  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
    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 I   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  3  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015968

> <DATABASE_NAME>
chemdb

> <SMILES>
ICC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2H2IN/c3-1-2-4/h1H2

> <INCHI_KEY>
VODKOOOHHCAWFR-UHFFFAOYSA-N

> <FORMULA>
C2H2IN

> <MOLECULAR_WEIGHT>
166.949

> <EXACT_MASS>
166.92319

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.210054702545147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-iodoacetonitrile

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
0.7801640206666667

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
24.706799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodoacetonitrile

> <JCHEM_VEBER_RULE>
1

> <NAME>
Iodoacetonitrile

$$$$