Mrv1652305062021442D          

 10  9  0  0  0  0            999 V2000
    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 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
   -0.4125   -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
    0.8250   -1.4289    0.0000 O   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
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109738

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1-

> <INCHI_KEY>
FSQQTNAZHBEJLS-UPHRSURJSA-N

> <FORMULA>
C4H5NO3

> <MOLECULAR_WEIGHT>
115.0874

> <EXACT_MASS>
115.026943031

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
9.668393532090775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-(C-hydroxycarbonimidoyl)prop-2-enoic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.675896473407056

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.776953093682594

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.24780042692509774

> <JCHEM_PKA_STRONGEST_BASIC>
12.299095938550568

> <JCHEM_POLAR_SURFACE_AREA>
81.38

> <JCHEM_REFRACTIVITY>
37.3658

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic monoamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109738

> <GENERIC_NAME>
Maleamate

$$$$