3-Hydroxyvaleric acid.mol
  Mrv0541 02231218342D          

  8  7  0  0  0  0            999 V2000
    0.7145    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2062    0.0000 C   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   -1.0313    0.0000 C   0  0  0  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 O   0  0  0  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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003382

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

> <INCHI_KEY>
REKYPYSUBKSCAT-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.951656326084933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypentanoic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.13551639566666668

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.297523317831931

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.558402482827193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7946405200846556

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
27.988100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxyvaleric acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4422

> <NAME>
3-Hydroxyvaleric acid

> <CAS>
10237-77-1

> <SYNONYMS>
3-Hydroxy-N-valerate; 3-Hydroxy-N-valeric acid; 3-Hydroxy-Valerate; 3-Hydroxy-Valeric acid; 3-Hydroxypentanoate; 3-Hydroxypentanoic acid; 3-Hydroxyvalerate; b-Hydroxy-N-valerate; b-Hydroxy-N-valeric acid; b-Hydroxyvalerate; b-Hydroxyvaleric acid; beta-Hydroxy-N-valerate; beta-Hydroxy-N-valeric acid; beta-Hydroxyvalerate; beta-Hydroxyvaleric acid

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

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