Mrv0541 02241215422D          

  9  8  0  0  0  0            999 V2000
   -1.4433   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.4121    0.0000 C   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
  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003343

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3

> <INCHI_KEY>
NMRPBPVERJPACX-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.092914497160926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-3-ol

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.633556695666667

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251219599164255

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767165473255547

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-octanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB003343

> <GENERIC_NAME>
3-Octanol

$$$$