Mrv1652305261923492D          

  8  7  0  0  0  0            999 V2000
    2.1433   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -0.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4218   -0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012104

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3

> <INCHI_KEY>
CETWDUZRCINIHU-UHFFFAOYSA-N

> <FORMULA>
C7H16O

> <MOLECULAR_WEIGHT>
116.2013

> <EXACT_MASS>
116.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.098885129828517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptan-2-ol

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.1110343006666668

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68306113238142

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6252290606963662

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.7557

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012104

> <GENERIC_NAME>
(±)-2-Heptanol

$$$$