Mrv0541 02231219172D          

 11 10  0  0  0  0            999 V2000
    9.1213   -8.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4069   -8.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213   -7.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358   -8.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5503   -8.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4081   -8.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6936   -8.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2647   -8.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9791   -8.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1225   -8.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5503   -7.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022761

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)

> <INCHI_KEY>
NDPLAKGOSZHTPH-UHFFFAOYSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.136702266857228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxyoctanoic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.4692223906666668

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498485482194

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.83879184641206

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587340234124

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.79109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-3-hydroxyoctanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022761

> <GENERIC_NAME>
3-Hydroxyoctanoic acid

$$$$