Mrv0541 02241205242D          

  6  5  0  0  0  0            999 V2000
   -0.1914   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    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  1  0  0  0  0
  5  6  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1710

> <DATABASE_NAME>
t3db

> <SMILES>
N#CCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2

> <INCHI_KEY>
IAHFWCOBPZCAEA-UHFFFAOYSA-N

> <FORMULA>
C4H4N2

> <MOLECULAR_WEIGHT>
80.088

> <EXACT_MASS>
80.037448138

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.968183082557023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanedinitrile

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-0.28258523399999996

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
21.4956

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinonitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1710

> <NAME>
Succinonitrile

> <CAS>
110-61-2

> <SYNONYMS>
1, 4-Butanedinitrile; 1,2-Dicyanoethane; 1,4-Butanedinitrile; Butanedinitrile; Deprelin; Dician; Dinile; Disuxyl; Ethylene cyanide; Ethylene dicyanide; Evanex; NCCH2CH2CN; S-dicyanoethane; Succinic acid dinitrile; Succinic acid nitrile; Succinic dinitrile; Succinil; Succinodinitrile; Sukcinonitril; Suxil; SYM-dicyanoethane

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

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