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
> <MET_ID>
ECMDB01369
> <GENERIC_NAME>
Pyrroline hydroxycarboxylic acid
$$$$