Mrv1652309042000382D
11 11 0 0 0 0 999 V2000
-1.8973 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 -0.4126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8973 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1828 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4683 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8973 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 -0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4683 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 0.4125 0.0000 C 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
6 7 1 6 0 0 0
3 9 1 1 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
1 8 2 0 0 0 0
M END
> <DATABASE_ID>
CDB005274
> <DATABASE_NAME>
CDB
> <SMILES>
CC(C)[C@@H]1CC[C@@H](C)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1
> <INCHI_KEY>
NFLGAXVYCFJBMK-BDAKNGLRSA-N
> <FORMULA>
C10H18O
> <MOLECULAR_WEIGHT>
154.253
> <EXACT_MASS>
154.1357652
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
19.024394221277838
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one
> <ALOGPS_LOGP>
2.65
> <JCHEM_LOGP>
3.0497874006666668
> <ALOGPS_LOGS>
-2.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.420780675838815
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
46.5201
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.65e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(-)-menthone
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005274
> <GENERIC_NAME>
(-)-Menthone
$$$$