Mrv0541 02231219272D          

 11 10  0  0  1  0            999 V2000
   14.3224   -6.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391   -6.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3224   -5.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5913   -6.9796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8817   -6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123   -6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7385   -6.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0218   -6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   -6.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482   -6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5951   -7.8724    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
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  7  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
  4 11  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB022934

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1

> <INCHI_KEY>
JKRDADVRIYVCCY-SSDOTTSWSA-N

> <FORMULA>
C8H16O3

> <MOLECULAR_WEIGHT>
160.2108

> <EXACT_MASS>
160.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.190397637118792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-hydroxyoctanoic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.828967537

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148892109581

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.422499319236623

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528711914386

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
41.767799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-2-hydroxyoctanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022934

> <GENERIC_NAME>
(R)-2-Hydroxycaprylic acid

$$$$