Mrv1572004191602492D          

  5  4  0  0  0  0            999 V2000
   -1.2375   -0.7145    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
    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
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  2  0  0  0  0
  3  5  1  4  0  0  0
M  END
> <DATABASE_ID>
CHEM009896

> <DATABASE_NAME>
chemdb

> <SMILES>
OC=NC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H5NO/c1-2-4-3-5/h2-3H,1H2,(H,4,5)

> <INCHI_KEY>
ZQXSMRAEXCEDJD-UHFFFAOYSA-N

> <FORMULA>
C3H5NO

> <MOLECULAR_WEIGHT>
71.079

> <EXACT_MASS>
71.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
7.021754381023953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethenylmethanimidic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
-2.175957625014912

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5276786265376536

> <JCHEM_PKA_STRONGEST_BASIC>
13.029675084440425

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
19.086

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethenylmethanimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Formamide, N-ethenyl-

> <CAS>
13162-05-5

> <SYNONYMS>
N-vinylformamide

$$$$