Mrv1909 07022017012D          

  9  8  0  0  0  0            999 V2000
    0.5602    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7037    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4181    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    4.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615    4.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    2.9765    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  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  2  0  0  0  0
  9  7  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
DBMET03172

> <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)/p-1

> <INCHI_KEY>
MNWFXJYAOYHMED-UHFFFAOYSA-M

> <FORMULA>
C7H13O2

> <MOLECULAR_WEIGHT>
129.18

> <EXACT_MASS>
129.092103239

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.1138360863964565e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
14.889233521971196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptanoate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.2554647926666664

> <ALOGPS_LOGS>
-1.65

> <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>
40.129999999999995

> <JCHEM_REFRACTIVITY>
46.5117

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enanthate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03172

> <NAME>
Heptanoate

$$$$