Mrv0541 02231217372D          

  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 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 C   0  5  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  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
T3D1652

> <DATABASE_NAME>
t3db

> <SMILES>
C[N+]#[C-]

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

> <INCHI_KEY>
ZRKSVHFXTRFQFL-UHFFFAOYSA-N

> <FORMULA>
C2H3N

> <MOLECULAR_WEIGHT>
41.0519

> <EXACT_MASS>
41.026549101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
4.373547116825262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanomethane

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-1.9584090032092791

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.35295978696274

> <JCHEM_POLAR_SURFACE_AREA>
4.36

> <JCHEM_REFRACTIVITY>
21.5116

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl isocyanide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1652

> <NAME>
Methyl isocyanide

> <CAS>
593-75-9

> <SYNONYMS>
CH3-NC; CH3NC; CNME; Isocyanomethane; MENC; Methyl isonitrile; Methylisonitrile; MNC

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

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