Mrv1652307101917012D          

  7  6  0  0  1  0            999 V2000
   18.9558   -4.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0981   -4.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8124   -2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5268   -4.1704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2413   -3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5268   -4.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8124   -3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021960

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1

> <INCHI_KEY>
DBXBTMSZEOQQDU-GSVOUGTGSA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.1045

> <EXACT_MASS>
104.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.982094489313155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-hydroxy-2-methylpropanoic acid

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-0.26059474566666674

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.518589741896943

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.365338407814565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6927927583619056

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
23.6198

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-3-hydroxyisobutyric acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021960

> <GENERIC_NAME>
(R)-3-Hydroxyisobutyric acid

$$$$