Mrv0541 02241204202D          

  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  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1688

> <DATABASE_NAME>
t3db

> <SMILES>
C=CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2

> <INCHI_KEY>
NLHHRLWOUZZQLW-UHFFFAOYSA-N

> <FORMULA>
C3H3N

> <MOLECULAR_WEIGHT>
53.0626

> <EXACT_MASS>
53.026549101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
5.335313232875054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enenitrile

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.7575628259999999

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
16.270699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrylonitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1688

> <NAME>
Acrylonitrile

> <CAS>
107-13-1

> <SYNONYMS>
2-Propenenitrile; ACN; Acritet; Acrylnitril; Acrylofume; Acrylon; Acrylonitrile monomer; Acrylonitrile vinyl cyanide; Acrylonitrile, inhibited; Acrylsaeurenitril; Akrylonitril; Akrylonitryl; AN; Carbacryl; CH2CHCN; Cianuro di vinile; Cyanide, vinyl; Cyanoethene; Cyanoethylene; Cyanure de vinyle; Fumigrain; Miller's fumigrain; Nitrile acrilico; Nitrile acrylique; Polyacrylonitrile; Propenenenitrile; Propenenitrile; Propenitrile; VCN; Ventox; Vinyl cyanide; Vinylkyanid

> <TYPES>
Organic Compound; Cyanide Compound; Nitrile; Pollutant; Cigarette Toxin; Household Toxin; Synthetic Compound

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