Mrv1909 02142022042D          

  9  8  0  0  0  0            999 V2000
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  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
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02938

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)

> <INCHI_KEY>
MNWFXJYAOYHMED-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.1138360863964565e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
15.331230708854507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanoic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2554647926666664

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.147893056329631

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
35.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02938

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02907

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Heptanoic acid

> <SYNONYMS>
Enanthic acid; Enanthylic acid; Heptanoic acid; Heptoic acid; Heptylic acid; n-Heptanoic acid; n-Heptoic acid; n-Heptylic acid; Oenanthic acid; Oenanthylic acid

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