Mrv1652303202019002D          

  9  8  0  0  0  0            999 V2000
    0.0000   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8653   -0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012583

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

> <INCHI_KEY>
KBPLFHHGFOOTCA-UHFFFAOYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.2279

> <EXACT_MASS>
130.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.421263215803002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octan-1-ol

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.5835966059999995

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.843942821992357

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096605422

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.5389

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012583

> <GENERIC_NAME>
1-Octanol

$$$$