Mrv1533007131513572D          

  8  7  0  0  0  0            999 V2000
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM041425

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)CCCO

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

> <INCHI_KEY>
YNPVNLWKVZZBTM-UHFFFAOYSA-N

> <FORMULA>
C7H16O

> <MOLECULAR_WEIGHT>
116.204

> <EXACT_MASS>
116.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
14.999474446170861

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylhexan-1-ol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.9814783723333331

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.785718000748133

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0177269464727647

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
35.88549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylhexan-1-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-methyl-1-hexanol

> <CAS>
818-49-5

$$$$