Mrv1652306031606422D          

 13 14  0  0  1  0            999 V2000
    2.6197    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
  7 12  1  1  0  0  0
  9 13  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043214

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CC(C)=CC(=O)[C@@]1([H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h5,7,9H,4H2,1-3H3/t7-,9-/m0/s1

> <INCHI_KEY>
WDILKLCBAXJFIA-CBAPKCEASA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.41669191097431

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.2381560493333343

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.786662378884365

> <JCHEM_PKA_STRONGEST_BASIC>
-4.598160816182793

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
45.3663

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6S)-4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
(1R,6S)- 4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one

> <CAS>
22327-32-8

$$$$