Mrv0541 02241214222D          

  8  8  0  0  0  0            999 V2000
   -0.3299   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731   -0.4125    0.0000 O   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
  2  7  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  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006550

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3

> <INCHI_KEY>
LFSAPCRASZRSKS-UHFFFAOYSA-N

> <FORMULA>
C7H12O

> <MOLECULAR_WEIGHT>
112.1696

> <EXACT_MASS>
112.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.107652364668304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylcyclohexan-1-one

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.0311805430000005

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.406025237988107

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
32.82189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylcyclohexanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-METHYLCYCLOHEXANONE

> <CAS>
583-60-8

> <SYNONYMS>
(±)-2-Methylcyclohexanone

$$$$