Mrv1572004191603412D          

  7  6  0  0  0  0            999 V2000
    1.2375    2.1434    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
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012972

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)CC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)

> <INCHI_KEY>
GCPWJFKTWGFEHH-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.105

> <EXACT_MASS>
101.047678469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.566419744479957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxobutanimidic acid

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-2.6337549949660306

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.2710770196451

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.530154615131333

> <JCHEM_PKA_STRONGEST_BASIC>
13.010517730918268

> <JCHEM_POLAR_SURFACE_AREA>
61.150000000000006

> <JCHEM_REFRACTIVITY>
35.297700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxobutanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanamide, 3-oxo-

> <CAS>
5977-14-0

> <SYNONYMS>
3-Oxobutanamide; acetoacetamide

$$$$