609-36-9.mol
  Mrv0541 02231218452D          

  9  9  0  0  0  0            999 V2000
    1.1747   -0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    0.5760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    0.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    0.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -0.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  6  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000805

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)C1CCC(=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)

> <INCHI_KEY>
ODHCTXKNWHHXJC-UHFFFAOYSA-N

> <FORMULA>
C5H7NO3

> <MOLECULAR_WEIGHT>
129.114

> <EXACT_MASS>
129.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.59805185223352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
12.760445138872768

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6133555504913617

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7569547770416478

> <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>
pyroglutamate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000805

> <GENERIC_NAME>
Pyrrolidonecarboxylic acid

> <SYNONYMS>
(+)-2-Pyrrolidone-5-carboxylate; (+)-2-Pyrrolidone-5-carboxylic acid; (+)-Pyroglutamate; (+)-Pyroglutamic acid; (2R)-2-Carboxy-5-pyrrolidinone; (R)-(+)-2-Pyrrolidone-5-carboxylate; (R)-(+)-2-Pyrrolidone-5-carboxylic acid; (R)-2-Pyrrolidone-5-carboxylate; (R)-2-Pyrrolidone-5-carboxylic acid; (R)-5-Oxopyrrolidine-2-carboxylate; (R)-5-Oxopyrrolidine-2-carboxylic acid; 5-Oxo-D-proline; D-2-Pyrrolidone-5-carboxylic; D-5-Pyrrolidone-2-carboxylate; D-5-Pyrrolidone-2-carboxylic acid; D-Pyroglutamate; D-Pyroglutamic acid

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