Mrv1652306031608062D          

  7  6  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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
    0.4125    2.1434    0.0000 N   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
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  3  0  0  0  0
  6  1  1  4  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044356

> <DATABASE_NAME>
chemdb

> <SMILES>
CN=C(O)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O/c1-6-4(7)2-3-5/h2H2,1H3,(H,6,7)

> <INCHI_KEY>
LIHUTSFYFGCWQP-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O

> <MOLECULAR_WEIGHT>
98.105

> <EXACT_MASS>
98.048012821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.431929384412964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-cyano-N-methylethanimidic acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-2.6817558492852225

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.449623244840629

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.9129607335892436

> <JCHEM_PKA_STRONGEST_BASIC>
13.422929496743338

> <JCHEM_POLAR_SURFACE_AREA>
56.379999999999995

> <JCHEM_REFRACTIVITY>
25.207699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyano-N-methylethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-cyano-N-methylacetamide

> <CAS>
6330-25-2

$$$$