Mrv1652305271900012D          

  3  2  0  0  0  0            999 V2000
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    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  3  0  0  0  0
M  END
> <DATABASE_ID>
T3D1685

> <DATABASE_NAME>
t3db

> <SMILES>
CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C2H3N/c1-2-3/h1H3

> <INCHI_KEY>
WEVYAHXRMPXWCK-UHFFFAOYSA-N

> <FORMULA>
C2H3N

> <MOLECULAR_WEIGHT>
41.0519

> <EXACT_MASS>
41.026549101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
4.270644783344594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetonitrile

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.16539684766666665

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
11.623000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetonitrile

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1685

> <NAME>
Acetonitrile

> <CAS>
75-05-8

> <SYNONYMS>
Acetonitril; ACETONITRILE; Acetonitrile solution; acetonitrile, 1-(14)C-labeled; acetonitrile, 3H-labeled; ACN; AN; CH3-C#N; CH3CN; Cyanomethane; Cyanure de methyl; Ethane nitrile; Ethanenitrile; Ethanonitrile; MeCN; Methanecarbonitrile; Methyl cyanide; Methylkyanid; NCMe

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

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