
  Mrv0541 02231219052D          

  9  9  0  0  0  0            999 V2000
   -0.2994    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    0.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219    0.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157    1.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    0.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055   -1.2962    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  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000359

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC1CC(N=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)

> <INCHI_KEY>
WFOFKRKDDKGRIK-UHFFFAOYSA-N

> <FORMULA>
C5H7NO3

> <MOLECULAR_WEIGHT>
129.114

> <EXACT_MASS>
129.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.595062277388251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.4545071951925133

> <ALOGPS_LOGS>
-0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.25483703022578

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7212230695209163

> <JCHEM_PKA_STRONGEST_BASIC>
2.5899435587205386

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
28.8459

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrroline-hydroxy-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
