
  Mrv0541 02231218212D          

  7  6  0  0  1  0            999 V2000
    0.7573    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336   -0.1543    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6459    0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    0.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696   -0.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -0.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000597

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1

> <INCHI_KEY>
RBNPOMFGQQGHHO-UWTATZPHSA-N

> <FORMULA>
C3H6O4

> <MOLECULAR_WEIGHT>
106.0773

> <EXACT_MASS>
106.02660868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
8.955896821550471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropanoic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.5187394846666669

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.495349861440904

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4186061267841343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.042760876836586

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
20.383499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycerate

> <JCHEM_VEBER_RULE>
0

$$$$
