Mrv1652309032023542D          

  7  6  0  0  0  0            999 V2000
10000.0234 9999.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.308710000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5939 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.308710001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.738110000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4559 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0234 9998.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4330

> <DATABASE_NAME>
t3db

> <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_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.95589682155052

> <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

> <T3DB_ID>
T3D4330

> <NAME>
Glyceric acid

> <CAS>
473-81-4

> <SYNONYMS>
(R)-glycerate; a,b-Hydroxypropionate; a,b-Hydroxypropionic acid; D-Glycerate; D-Glyceric acid; Glycerate

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Animal Toxin; Natural Compound

$$$$