Mrv1652306031608352D          

 18 19  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -2.1434   -1.2375    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  1  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
   -1.4289    2.4750    0.0000 C   0  0  1  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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
  9 10  1  6  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 11 13  1  1  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 16 13  1  0  0  0  0
  9 17  1  1  0  0  0
 11 18  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM044817

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]([H])(CC1)C1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)/t9-,11-

> <INCHI_KEY>
NXXDIEYTMQYWJU-HOMQSWHASA-N

> <FORMULA>
C13H15ClO2

> <MOLECULAR_WEIGHT>
238.71

> <EXACT_MASS>
238.0760574

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.537570477679186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-4-(4-chlorophenyl)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.915024248666667

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.348303510187416

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
63.29430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-4-(4-chlorophenyl)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
trans-4-(4-chlorophenyl)cyclohexanecarboxylic acid

> <CAS>
49708-81-8

$$$$