Mrv1652303082008412D
11 12 0 0 0 0 999 V2000
0.3989 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3155 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3155 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 0.9915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1405 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 -0.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3989 -0.1355 0.0000 C 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
5 6 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
6 9 2 0 0 0 0
5 10 1 0 0 0 0
3 11 1 0 0 0 0
1 11 1 0 0 0 0
M END
> <DATABASE_ID>
CHEM007213
> <DATABASE_NAME>
chemdb
> <SMILES>
CC1(C)C2CC1C(=C)C(O)C2
> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3
> <INCHI_KEY>
LCYXQUJDODZYIJ-UHFFFAOYSA-N
> <FORMULA>
C10H16O
> <MOLECULAR_WEIGHT>
152.2334
> <EXACT_MASS>
152.120115134
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
17.882013891787796
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
1.628784049666666
> <ALOGPS_LOGS>
-1.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.937417626307106
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5139735302532715
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
45.1653
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.76e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pinocarveol
> <JCHEM_VEBER_RULE>
1
> <NAME>
PINOCARVEOL
> <CAS>
5947-36-4
$$$$