Mrv0541 02231219262D          

  9  9  0  0  0  0            999 V2000
   27.3783   -6.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8573   -3.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157   -4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4808   -4.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8933   -5.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1483   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0683   -5.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0288   -4.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8134   -4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002234

> <DATABASE_NAME>
bmdb

> <SMILES>
OC1CN=C(C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)

> <INCHI_KEY>
AOMLMYXPXUTBQH-UHFFFAOYSA-N

> <FORMULA>
C5H7NO3

> <MOLECULAR_WEIGHT>
129.114

> <EXACT_MASS>
129.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.755079755935292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3,4-dihydro-2H-pyrrole-5-carboxylic acid

> <ALOGPS_LOGP>
-0.87

> <JCHEM_LOGP>
-0.3897816506666668

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.509629903901676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6562839469062225

> <JCHEM_PKA_STRONGEST_BASIC>
0.5298136816870899

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
29.046299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4,5-dihydro-3H-pyrrole-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002234

> <GENERIC_NAME>
1-Pyrroline-4-hydroxy-2-carboxylate

> <SYNONYMS>
4-hydroxy-1-pyrroline-2-carboxylate; 4-hydroxy-1-pyrroline-2-carboxylic acid

$$$$