Mrv0541 02241212472D          

 12 13  0  0  0  0            999 V2000
   -2.5081   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5081   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026187

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC(O)(CC1O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-7-4-5-10(12,6-9(7)11)8-2-3-8/h7-9,11-12H,2-6H2,1H3

> <INCHI_KEY>
NTSNDVXMQVLQPO-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.557970120773163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-4-methylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.8904997433333336

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.113624293129636

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.322179389276567

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8574070472418915

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
47.20459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-4-methylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
9,10-Cyclo-2,4-menthanediol

> <CAS>
83133-21-5

> <SYNONYMS>
1-Cyclopropyl-4-methyl-1,3-cyclohexanediol

$$$$