Mrv1652306031606032D          

 12 11  0  0  0  0            999 V2000
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2539   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  6  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2 12  1  6  0  0  0
M  CHG  1   8  -1
M  END
> <DATABASE_ID>
CHEM042657

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](O)(C(O)=O)[C@]([H])(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1/t1-,2+

> <INCHI_KEY>
FEWJPZIEWOKRBE-XIXRPRMCSA-M

> <FORMULA>
C4H5O6

> <MOLECULAR_WEIGHT>
149.079

> <EXACT_MASS>
149.009161461

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.259042456171551

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-3-carboxy-2,3-dihydroxypropanoate

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.8287998886666665

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.792876457889945

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.719041003817166

> <JCHEM_PKA_STRONGEST_BASIC>
-4.330574673439462

> <JCHEM_POLAR_SURFACE_AREA>
117.89

> <JCHEM_REFRACTIVITY>
37.0505

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-carboxy-2,3-dihydroxypropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2R,3S)-3-carboxy-2,3-dihydroxypropanoate

$$$$