Mrv1909 07022017032D          

  8  7  0  0  0  0            999 V2000
    1.9892    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    4.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.9765    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4180    2.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  3  8  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_ID>
DBMET03173

> <DATABASE_NAME>
drugbank

> <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)/p-1

> <INCHI_KEY>
REKYPYSUBKSCAT-UHFFFAOYSA-M

> <FORMULA>
C5H9O3

> <MOLECULAR_WEIGHT>
117.125

> <EXACT_MASS>
117.05571773

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015743594479117205

> <JCHEM_AVERAGE_POLARIZABILITY>
11.531822073294265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxypentanoate

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.13551639566666668

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.29752331783193

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.558402482827193

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7946405200846556

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
38.8252

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxyvalerate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03173

> <NAME>
β-hydroxypentanoate

$$$$