Mrv0541 02241205242D          

  4  3  0  0  0  0            999 V2000
    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  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1708

> <DATABASE_NAME>
t3db

> <SMILES>
CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3

> <INCHI_KEY>
FVSKHRXBFJPNKK-UHFFFAOYSA-N

> <FORMULA>
C3H5N

> <MOLECULAR_WEIGHT>
55.0785

> <EXACT_MASS>
55.042199165

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
6.170397844062397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanenitrile

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.5351389993333331

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
16.2499

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propionitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1708

> <NAME>
Propionitrile

> <CAS>
107-12-0

> <SYNONYMS>
(C12-C18)Alkyl alkoxyethylenenitrile; 1-Cyanoethyl radical; C2H5CN; CH3CHCN; Cyanoethane; Ether cyanatus; Ethyl cyanide; Ethylkyanid; Hydrocyanic ether; N-propanenitrile; Propanenitrile, 3-(C12-18-alkyloxy) derivs.; Propannitril; Propionic nitrile; Propionitrile-ethyl cyanide; Propiononitrile; Propylnitrile

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

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