Mrv0541 02241218072D          

 12 13  0  0  0  0            999 V2000
   -0.7776   -0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    1.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  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
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030382

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CC=O)C2CCC(C2)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O/c1-8-9-3-4-10(7-9)11(8,2)5-6-12/h6,9-10H,1,3-5,7H2,2H3

> <INCHI_KEY>
DQFZAJLLIXCPGQ-UHFFFAOYSA-N

> <FORMULA>
C11H16O

> <MOLECULAR_WEIGHT>
164.2441

> <EXACT_MASS>
164.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.890254110127195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
1.8253057643333332

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.261294271554217

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9640445796658526

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.99079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}acetaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
Norbicycloekasantalal

> <CAS>
37720-84-6

$$$$