Mrv0541 02231219292D          

 11 11  0  0  0  0            999 V2000
   21.4255  -11.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255  -12.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8545  -12.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8545  -10.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2670   -8.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1400  -11.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8545  -11.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1400  -12.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5219   -9.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1871   -9.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4420   -8.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001834

> <DATABASE_NAME>
M2MDB

> <SMILES>
OC(CN1C=CN=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4-5,9H,3H2,(H,10,11)

> <INCHI_KEY>
JTYMXXCJQKGGFG-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O3

> <MOLECULAR_WEIGHT>
156.1393

> <EXACT_MASS>
156.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.095952507749399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(1H-imidazol-1-yl)propanoic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.7403910215411036

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.743493362977556

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3880001652171656

> <JCHEM_PKA_STRONGEST_BASIC>
6.772984984070201

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
36.0317

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(imidazol-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21439

> <GENERIC_NAME>
Imidazolelactic acid

$$$$