Mrv1652305221920252D
11 11 0 0 0 0 999 V2000
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 1 0 0 0 0
7 1 1 0 0 0 0
7 2 1 0 0 0 0
8 3 1 0 0 0 0
8 4 1 0 0 0 0
8 6 1 0 0 0 0
9 5 1 0 0 0 0
9 7 1 0 0 0 0
10 6 1 0 0 0 0
10 9 1 0 0 0 0
11 10 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047718
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)C1CCC(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
> <INCHI_KEY>
NFLGAXVYCFJBMK-UHFFFAOYSA-N
> <FORMULA>
C10H18O
> <MOLECULAR_WEIGHT>
154.2493
> <EXACT_MASS>
154.135765198
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
19.024394221277845
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
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>
p-menthan-3-one
> <JCHEM_VEBER_RULE>
1
$$$$