Mrv1652309142106383D          

 15 14  0  0  0  0            999 V2000
   -2.0817    0.1757    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8778   -0.0846   -0.6959 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3603   -0.2117    0.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5730    0.9558    0.9144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.4592   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.4832   -1.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    0.3608   -0.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.4420    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.7417    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    0.9886   -0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6923    0.7513   -1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0154   -1.0471   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2243   -1.0352    0.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.3514    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.0372   -0.1599 H   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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000008

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
AFENDNXGAFYKQO-VKHMYHEASA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.105

> <EXACT_MASS>
104.047344118

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.984831454501116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxybutanoic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
0.050692876999999914

> <ALOGPS_LOGS>
0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.293154365104638

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.989998858113875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7935876935907205

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
23.3638

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-2-hydroxybutyric acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000008

> <GENERIC_NAME>
2-Hydroxybutyric acid

> <SYNONYMS>
(RS)-2-Hydroxybutyrate; (RS)-2-Hydroxybutyric acid; 2-hydroxy-Butanoate; 2-hydroxy-Butanoic acid; 2-hydroxy-DL-Butyrate; 2-hydroxy-DL-Butyric acid; 2-Hydroxy-n-butyrate; 2-Hydroxy-n-butyric acid; 2-Hydroxybutanoate; 2-Hydroxybutanoic acid; 2-Hydroxybutyrate; a-Hydroxy-n-butyrate; a-Hydroxy-n-butyric acid; a-Hydroxybutanoate; a-Hydroxybutanoic acid; a-Hydroxybutyrate; a-Hydroxybutyric acid; alpha-hydroxy-n-butyrate; alpha-hydroxy-n-butyric acid; alpha-Hydroxybutanoate; alpha-Hydroxybutanoic acid; alpha-Hydroxybutyrate; alpha-Hydroxybutyric acid; DL-2-Hydroxybutanoate; DL-2-Hydroxybutanoic acid; DL-a-Hydroxybutyrate; DL-a-Hydroxybutyric acid; DL-alpha-Hydroxybutyrate; DL-alpha-Hydroxybutyric acid

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