Mrv1718012131811592D          

 10  9  0  0  0  0            999 V2000
    0.0016    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185   -1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04519

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

> <INCHI_KEY>
WWZKQHOCKIZLMA-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.404174014251353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octanoic acid

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.700033457666666

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.192975275996319

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.275600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caprylic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04519

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02413

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Caprylic acid

> <SYNONYMS>
1-heptanecarboxylic acid; Acide octanoïque; Acide octanoique; ácido octanoico; Acidum octanocium; Acidum octanoicum; C8:0; Caprylic acid; Kaprylsäure; n-caprylic acid; n-octanoic acid; n-Octoic acid; n-octylic acid; Octanoic acid; Octoic acid; Octylic acid

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