Mrv1652303192001273D          

  9  8  0  0  0  0            999 V2000
    4.1257    0.7730   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5329    0.6625   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0377    0.3483    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346   -0.6531   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    0.2923   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5795   -0.1262    0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.1695   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -0.5880    0.7303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5460   -1.9046    1.1519 O   0  0  0  0  0  0  0  0  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  8  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>
CDB000265

> <DATABASE_NAME>
CDB

> <SMILES>
CCCCC[C@H](O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1

> <INCHI_KEY>
NMRPBPVERJPACX-MRVPVSSYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.160086967513145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-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>
(3R)-octan-3-ol

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000265

> <GENERIC_NAME>
(S)-3-Octanol

$$$$