581
  Mrv1902 02201923252D          

  7  6  0  0  1  0            999 V2000
   -2.1803    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1803   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9428    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  2  7  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03066

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m1/s1

> <INCHI_KEY>
JVTAAEKCZFNVCJ-UWTATZPHSA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.0779

> <EXACT_MASS>
90.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.053681838559413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxypropanoic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-0.47182951800000017

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.593508084825755

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.784942414122652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.669649383241333

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
18.839800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03066

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Lactic acid

> <SYNONYMS>
(−)-lactic acid; (R)-(−)-lactic acid; (R)-lactic acid; D-2-Hydroxypropanoic acid; D-2-Hydroxypropionic acid; D-Milchsäure

$$$$