Mrv0541 02241223372D          

 12 13  0  0  0  0            999 V2000
   -0.3593   -0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3593    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    0.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7019   -0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    0.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026432

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CC(O)C1(C)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3

> <INCHI_KEY>
HLVIHBJQDKVEAL-UHFFFAOYSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.350720437991356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-diol

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
0.6806930873333334

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119470389230496

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.4750762988944

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8400291212195388

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
46.9068

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,7,7-trimethylbicyclo[2.2.1]heptane-2,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-Angelicoidenol

$$$$