Menthane (3-hydroxy-p-, 9-carboxylic acid)
  Mrv2104 06072104282D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.0625    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    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -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
  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
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 11  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001020

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(CC(O)=O)C1CCC(C)CC1O

> <INCHI_IDENTIFIER>
InChI=1/C11H20O3/c1-7-3-4-9(10(12)5-7)8(2)6-11(13)14/h7-10,12H,3-6H2,1-2H3,(H,13,14)

> <INCHI_KEY>
RZDAUSHWMAGQJS-UHFFFAOYNA-N

> <FORMULA>
C11H20O3

> <MOLECULAR_WEIGHT>
200.278

> <EXACT_MASS>
200.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9929145198553879

> <JCHEM_AVERAGE_POLARIZABILITY>
22.456758270410234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-hydroxy-4-methylcyclohexyl)butanoic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.788600047

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.60362563843863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8534575508423154

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7851752851873925

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
53.71169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxy-4-methylcyclohexyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$