Mrv2104 09302317412D          

 12 13  0  0  0  0            999 V2000
   10.0455   -6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   -6.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   -8.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705   -7.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -8.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3310   -5.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455   -5.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166   -5.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003068

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)C2CC1C(CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h6-8H,3-5H2,1-2H3,(H,11,12)

> <INCHI_KEY>
FTWVTMKZNPJWOT-UHFFFAOYNA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9937678859574699

> <JCHEM_AVERAGE_POLARIZABILITY>
18.861952022534545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid

> <JCHEM_LOGP>
2.1429663446666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.797350433746145

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
45.5636

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$