Mrv0541 02241220062D          

  9  8  0  0  0  0            999 V2000
    0.6599   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599   -1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6599    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023296

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)C(C)(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-3(6)5(2,9)4(7)8/h3,6,9H,1-2H3,(H,7,8)

> <INCHI_KEY>
AOWPAWLEXIYETE-UHFFFAOYSA-N

> <FORMULA>
C5H10O4

> <MOLECULAR_WEIGHT>
134.1305

> <EXACT_MASS>
134.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
12.510695421829269

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydroxy-2-methylbutanoic acid

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-0.6693985739999998

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.17042539652865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7561433500953485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.229546662311998

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
29.5156

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxy-2-methylbutanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,3-Dihydroxy-2-methylbutanoic acid

> <CAS>
14868-24-7

$$$$