Mrv1652305062021442D          

 10  9  0  0  0  0            999 V2000
    3.7932   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6509   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5076    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2219   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109741

> <DATABASE_NAME>
bmdb

> <SMILES>
CCNC(=O)\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c1-2-7-5(8)3-4-6(9)10/h3-4H,2H2,1H3,(H,7,8)(H,9,10)/b4-3+

> <INCHI_KEY>
HBQGCOWNLUOCBU-ONEGZZNKSA-N

> <FORMULA>
C6H9NO3

> <MOLECULAR_WEIGHT>
143.142

> <EXACT_MASS>
143.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.878991138121245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(ethylcarbamoyl)prop-2-enoic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-0.2673729246666666

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.730930850538694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9053194009237755

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6032207885268045

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
36.0745

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(ethylcarbamoyl)prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109741

> <GENERIC_NAME>
N-Ethylmaleamic acid

$$$$