Mrv1652306031608122D          

  7  6  0  0  0  0            999 V2000
    0.0000   -1.4289    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7145    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  3  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  3  7  1  4  0  0  0
M  END
> <DATABASE_ID>
CHEM044406

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(N=CO)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O/c1-4(2-5)6-3-7/h3-4H,1H3,(H,6,7)

> <INCHI_KEY>
ONONIESHMTZAKB-UHFFFAOYSA-N

> <FORMULA>
C4H6N2O

> <MOLECULAR_WEIGHT>
98.105

> <EXACT_MASS>
98.048012821

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.527693462927353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-cyanoethyl)methanimidic acid

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
0.06898957399999998

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.018475321643088

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.75316878052545

> <JCHEM_PKA_STRONGEST_BASIC>
1.0479868004015607

> <JCHEM_POLAR_SURFACE_AREA>
56.379999999999995

> <JCHEM_REFRACTIVITY>
24.9516

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-cyanoethyl)methanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-(1-cyanoethyl)formamide

> <CAS>
27394-99-6

$$$$