Mrv0541 02241205232D          

  8  7  0  0  0  0            999 V2000
    1.0461   -2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1689

> <DATABASE_NAME>
t3db

> <SMILES>
N#CCCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2

> <INCHI_KEY>
BTGRAWJCKBQKAO-UHFFFAOYSA-N

> <FORMULA>
C6H8N2

> <MOLECULAR_WEIGHT>
108.1411

> <EXACT_MASS>
108.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.007479118700335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexanedinitrile

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6065520959999999

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
30.697599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adiponitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1689

> <NAME>
Adiponitrile

> <CAS>
111-69-3

> <SYNONYMS>
1,4-Dicyanobutane; Adipic acid dinitrile; Adipic acid nitrile; Adipodinitrile; Adipyldinitrile; Hexanedinitrile; Hexanedinitrile, hydrogenated, high-boiling fraction; Hexanedioic acid dinitrile; Hexanedioic acid, dinitrile; Nitrile adipico; Reaction product (adiponitrile-hydrogen); Tetramethylene cyanide; Tetramethylene dicyanide

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

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