Mrv0541 02241201182D          

 11 10  0  0  0  0            999 V2000
   12.3712   -7.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3712   -6.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0857   -8.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945   -7.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239   -7.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9418   -7.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3800   -8.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9418   -6.7787    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB027870

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-2-3-4-5-7(9)6-8(10)11/h2-6H2,1H3,(H,10,11)

> <INCHI_KEY>
FWNRRWJFOZIGQZ-UHFFFAOYSA-N

> <FORMULA>
C8H14O3

> <MOLECULAR_WEIGHT>
158.195

> <EXACT_MASS>
158.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.02280210134544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxooctanoic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
2.0327500963333334

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.053952649308467

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.577547409055533

> <JCHEM_PKA_STRONGEST_BASIC>
-7.537532970581031

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
40.968799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxooctanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB027870

> <GENERIC_NAME>
3-Oxooctanoic acid

$$$$