Mrv0541 02241205232D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   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  1  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>
T3D1696

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3

> <INCHI_KEY>
KVNRLNFWIYMESJ-UHFFFAOYSA-N

> <FORMULA>
C4H7N

> <MOLECULAR_WEIGHT>
69.1051

> <EXACT_MASS>
69.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.1357167572471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butanenitrile

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.9797076643333333

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
20.8509

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyronitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1696

> <NAME>
Butyronitrile

> <CAS>
109-74-0

> <SYNONYMS>
1-Cyanopropane; 1-Cyanopropane, butyronitrile; Butane nitrile; Butyric acid nitrile; Butyrylonitrile; N-butanenitrile; N-butanitrile; N-butyronitrile; n-C3H7CN; N-propyl cyanide; Propyl cyanide; Propylkyanid

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

$$$$