Mrv1652307072019582D          

  7  6  0  0  0  0            999 V2000
   -0.3578   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876   -0.2068    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
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4269

> <DATABASE_NAME>
t3db

> <SMILES>
OCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)

> <INCHI_KEY>
SJZRECIVHVDYJC-UHFFFAOYSA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.1045

> <EXACT_MASS>
104.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.166134903961725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybutanoic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-0.5149198190000002

> <ALOGPS_LOGS>
0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.98255965448772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.440873954984472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3817124873466886

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
23.800299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gamma hydroxybutyric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4269

> <NAME>
4-Hydroxybutyric acid

> <CAS>
591-81-1

> <SYNONYMS>
3-carboxypropoxy acid; 4-Hydroxy-Butanoate; 4-Hydroxy-Butanoic acid; 4-Hydroxy-butyric acid; 4-Hydroxybutanoate; 4-Hydroxybutanoic acid; 4-Hydroxybutyrate; 4-Hydroxybutyrate sodium; 4-Hydroxybutyric acid monosodium salt; gamma-Hydroxy butyrate; gamma-Hydroxy sodium butyrate; gamma-Hydroxybutyrate; gamma-Hydroxybutyrate sodium; gamma-Hydroxybutyric acid; GHB; Hydroxybutyric acid; Monosodium salt; oxy-n-butyric acid; Oxybate sodium; Sodium gamma-hydroxybutyrate; Sodium gamma-oxybutyrate; Sodium oxybate; Xyrem; γ-Hydroxybutyric acid

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Animal Toxin; Natural Compound

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