3,4-Dihydroxybutyric acid.mol
  Mrv0541 02231218282D          

  8  7  0  0  0  0            999 V2000
    0.7134    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268   -1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    1.0303    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  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000337

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)

> <INCHI_KEY>
DZAIOXUZHHTJKN-UHFFFAOYSA-N

> <FORMULA>
C4H8O4

> <MOLECULAR_WEIGHT>
120.1039

> <EXACT_MASS>
120.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.9061022959665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-1.433915966

> <ALOGPS_LOGS>
0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.288104053178337

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.086188822234564

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9449499833882467

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
25.0078

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.32e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000337

> <GENERIC_NAME>
(S)-3,4-Dihydroxybutyric acid

> <SYNONYMS>
(S)-3,4-Dihydroxy-butyric acid; (S)-3,4-Dihydroxybutanoate; (S)-3,4-Dihydroxybutanoic acid; 2-Deoxytetronate; 2-Deoxytetronic acid

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