Mrv0541 02241208282D          

 10  9  0  0  0  0            999 V2000
    0.7009   -1.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.2059    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000424

> <DATABASE_NAME>
foodb

> <SMILES>
CCCCCC(O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3

> <INCHI_KEY>
DCTMXCOHGKSXIZ-UHFFFAOYSA-N

> <FORMULA>
C8H18O2

> <MOLECULAR_WEIGHT>
146.2273

> <EXACT_MASS>
146.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.06213089693082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octane-1,3-diol

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.1240840730000001

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.070157794950724

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.10912773112251

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4091438107165324

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
42.16479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-octanediol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000424

> <GENERIC_NAME>
(R)-1,3-Octanediol

$$$$