Mrv2104 02212309072D          

 13 13  0  0  0  0            999 V2000
    2.5859    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    2.6106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714    3.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    3.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002612

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1CCC(C(O)C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h6-9,11H,3-5H2,1-2H3,(H,12,13)

> <INCHI_KEY>
CEYDJYILNZYIBH-UHFFFAOYNA-N

> <FORMULA>
C10H18O3

> <MOLECULAR_WEIGHT>
186.251

> <EXACT_MASS>
186.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011386474761473737

> <JCHEM_AVERAGE_POLARIZABILITY>
20.828546600414683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-4-(propan-2-yl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.6779522939999998

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.962247313271055

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.71567309276215

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9358285998406854

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
49.059599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-isopropylcyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$