Mrv1652309172020472D          

 10  9  0  0  0  0            999 V2000
   -0.9150    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6295    0.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150    2.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005    0.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    2.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  2  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006188

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(=O)CCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)

> <INCHI_KEY>
COJBGNAUUSNXHX-UHFFFAOYSA-N

> <FORMULA>
C5H7NO4

> <MOLECULAR_WEIGHT>
145.1134

> <EXACT_MASS>
145.037507717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.563831599556945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamoyl-2-oxobutanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-0.9162059133333331

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.766709879936439

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9666388127784904

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9336665105095756

> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001

> <JCHEM_REFRACTIVITY>
30.705199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-keto-glutaramate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24071

> <GENERIC_NAME>
2-Keto-glutaramic acid

$$$$