Mrv1652309032023592D          

  9  9  0  0  1  0            999 V2000
   13.9994   -9.9706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6668  -10.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3319  -10.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9994   -9.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4119  -11.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5869  -11.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2849   -8.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7139   -8.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968  -11.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00107

> <DATABASE_NAME>
YMDB

> <SMILES>
OC(=O)[C@@H]1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
ODHCTXKNWHHXJC-VKHMYHEASA-N

> <FORMULA>
C5H7NO3

> <MOLECULAR_WEIGHT>
129.114

> <EXACT_MASS>
129.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.55635110215903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.8896697023333333

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.760445138872075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.613354339229633

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2244398721602403

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
28.0878

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyroglutamic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00107

> <GENERIC_NAME>
Pyroglutamic acid

> <SYNONYMS>
(-)-2-Pyrrolidone-5-carboxylate; (-)-2-Pyrrolidone-5-carboxylic acid; (-)-Pyroglutamate; (-)-Pyroglutamic acid; (5S)-2-Oxopyrrolidine-5-carboxylate; (5S)-2-Oxopyrrolidine-5-carboxylic acid; (S)-(-)-2-Pyrrolidone-5-carboxylate; (S)-(-)-2-Pyrrolidone-5-carboxylic acid; (S)-(-)-g-Butyrolactam-g-carboxylate; (S)-(-)-g-Butyrolactam-g-carboxylic acid; (S)-(-)-gamma-Butyrolactam-gamma-carboxylate; (S)-(-)-gamma-Butyrolactam-gamma-carboxylic acid; (S)-2-Pyrrolidone-5-carboxylate; (S)-2-Pyrrolidone-5-carboxylic acid; (S)-5-Oxo-2-pyrrolidinecarboxylate; (S)-5-Oxo-2-pyrrolidinecarboxylic acid; (S)-Pyroglutamate; (S)-Pyroglutamic acid; 2-L-Pyrrolidone-5-carboxylate; 2-L-Pyrrolidone-5-carboxylic acid; 2-Oxopyrrolidine-5(S)-carboxylate; 2-Oxopyrrolidine-5(S)-carboxylic acid; 2-Pyrrolidinone-5-carboxylate; 2-Pyrrolidinone-5-carboxylic acid; 5-Carboxy-2-pyrrolidinone; 5-L-oxoproline; 5-Oxo-L-proline; 5-Oxoproline; 5-Pyrrolidinone-2-carboxylate; 5-Pyrrolidinone-2-carboxylic acid; Glutimate; Glutimic acid; Glutiminate; Glutiminic acid; L-2-Pyrrolidone-5-carboxylate; L-2-Pyrrolidone-5-carboxylic acid; L-5-Carboxy-2-pyrrolidinone; L-5-Oxo-2-pyrrolidinecarboxylate; L-5-Oxo-2-pyrrolidinecarboxylic acid; L-5-Oxoproline; L-Glutamic acid g-lactam; L-Glutimate; L-Glutimic acid; L-Glutiminate; L-Glutiminic acid; L-Pyroglutamate; L-Pyroglutamic acid; L-Pyrrolidinonecarboxylate; L-Pyrrolidinonecarboxylic acid; L-Pyrrolidonecarboxylate; L-Pyrrolidonecarboxylic acid; Oxoproline; Oxopyrrolidinecarboxylate; Oxopyrrolidinecarboxylic acid; Pidolate; Pidolic acid; Pidolidone; Pyroglutamate; Pyroglutamic acid; Pyrrolidinonecarboxylate; Pyrrolidinonecarboxylic acid; Pyrrolidone-5-carboxylate; Pyrrolidone-5-carboxylic acid; Pyrrolidonecarboxylic acid

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