Mrv1652304032019052D          

  9  9  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  5  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  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
BMDB0062541

> <DATABASE_NAME>
bmdb

> <SMILES>
[O-]C(=O)C1CC(=O)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1

> <INCHI_KEY>
HFXAFXVXPMUQCQ-UHFFFAOYSA-M

> <FORMULA>
C5H6NO3

> <MOLECULAR_WEIGHT>
128.108

> <EXACT_MASS>
128.035316637

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.194609708455058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-oxopyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
-3.1207683088994664

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.774322770574383

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4809404891477134

> <JCHEM_PKA_STRONGEST_BASIC>
6.8003965434627025

> <JCHEM_POLAR_SURFACE_AREA>
69.23

> <JCHEM_REFRACTIVITY>
39.1364

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-oxoprolinate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062541

> <GENERIC_NAME>
4-Oxoproline

$$$$