7-Hydroxyoctanoic acid.mol
  Mrv0541 02231218332D          

 11 10  0  0  0  0            999 V2000
    1.7843    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    0.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -0.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -1.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.0009    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022069

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
OFCMTSZRXXFMBQ-UHFFFAOYSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.23727240456844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxyoctanoic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.2353612006666668

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.683061037115284

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8746540527308095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252292650496676

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
42.0221

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxyoctanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022069

> <GENERIC_NAME>
7-Hydroxyoctanoic acid

$$$$