Mrv0541 02241204362D          

  7  6  0  0  0  0            999 V2000
    1.7605   -1.0164    0.0000 N   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  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1703

> <DATABASE_NAME>
t3db

> <SMILES>
N#CCCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2

> <INCHI_KEY>
ZTOMUSMDRMJOTH-UHFFFAOYSA-N

> <FORMULA>
C5H6N2

> <MOLECULAR_WEIGHT>
94.1145

> <EXACT_MASS>
94.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.975711566986352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentanedinitrile

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
0.16198343099999993

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
47.58

> <JCHEM_REFRACTIVITY>
26.0966

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glutaronitrile

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1703

> <NAME>
Glutaronitrile

> <CAS>
544-13-8

> <SYNONYMS>
1, 3-Dicyanopropane; 1,3-Dicyanopropane; 1,3-Trimethylenedinitrile; Glutaric acid dinitrile; Glutaric dinitrile; Glutarodinitrile; Pentanedinitrile; Pyrotartaric acid nitrile; Trimethylene dicyanide

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

$$$$