Mrv1652305261923542D          

  7  6  0  0  0  0            999 V2000
 9998.9586 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2439 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5292 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2439 9999.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6740 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3874 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9586 9997.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00441

> <DATABASE_NAME>
YMDB

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

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

> <INCHI_KEY>
AFENDNXGAFYKQO-UHFFFAOYSA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.1045

> <EXACT_MASS>
104.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
9.975162710656104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
14.293154365104641

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9899988581138763

> <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>
α-hydroxybutyric acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00441

> <GENERIC_NAME>
2-hydroxybutyric acid

> <SYNONYMS>
(RS)-2-Hydroxybutyrate; (RS)-2-Hydroxybutyric acid; 1-Hydroxypropane; 1-Propanol; 1-Propyl alcohol; 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; 2-Hydroxybutyric acid; 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; Butanoic acid, 2-hydroxy-; Butyric acid, 2-hydroxy-; DL-2-Hydroxybutanoate; DL-2-Hydroxybutanoic acid; DL-a-Hydroxybutyrate; DL-a-Hydroxybutyric acid; DL-alpha-Hydroxybutyrate; DL-alpha-Hydroxybutyric acid; Ethylcarbinol; n-Propan-1-ol; n-Propanol; n-Propyl alcohol; n-Propyl alkohol; Optal; Osmosol extra; Propan-1-ol; Propanol; Propanol-1; Propyl alcohol; Propylan-propyl alcohol; Propylic alcohol

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