Mrv0541 02241205242D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 N   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
    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
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1704

> <DATABASE_NAME>
t3db

> <SMILES>
N#CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2

> <INCHI_KEY>
CUONGYYJJVDODC-UHFFFAOYSA-N

> <FORMULA>
C3H2N2

> <MOLECULAR_WEIGHT>
66.0614

> <EXACT_MASS>
66.021798074

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.020300274645554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedinitrile

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.215219535

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.516603789645988

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
16.9464

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malononitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1704

> <NAME>
Malononitrile

> <CAS>
109-77-3

> <SYNONYMS>
Cyanoacetonitrile; Dicyanmethane; Dicyanomethane; Dicycanomethane; Dwumetylosulfotlenku; Icycanomethane; Malonic acid dinitrile; Malonic dinitrile; Malonitrile; Malonodinitrile; Malononitrile (nominals); Malonsaeuredinitril; Methylene cyanide; Methylenecyanide; Methylenedinitrile; Nitril kyseliny malonove; Propanedinitrile

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Industrial/Workplace Toxin; Synthetic Compound

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