4-Deoxyerythronic acid.mol
  Mrv0541 02231218332D          

  8  7  0  0  0  0            999 V2000
    0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0312    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  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022077

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c1-2(5)3(6)4(7)8/h2-3,5-6H,1H3,(H,7,8)/t2-,3-/m1/s1

> <INCHI_KEY>
LOUGYXZSURQALL-PWNYCUMCSA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.1039

> <EXACT_MASS>
120.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.73773240304265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.10216446

> <ALOGPS_LOGS>
0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.296398808965975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6336046018399015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1229185806545976

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
24.802300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-deoxyerythronic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022077

> <GENERIC_NAME>
4-Deoxyerythronic acid

$$$$