Mrv1652306031609052D          

 14 14  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    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
   -0.3020   -1.1270    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
    1.4289    0.8250    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    0.8250    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
    0.0000   -0.0000    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045322

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-11(2,13)9-6-5-7-10(8-9)12(3,4)14/h5-8,13-14H,1-4H3

> <INCHI_KEY>
UGPWRRVOLLMHSC-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.274

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.286948428719377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
1.8328496673333339

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.890414875573843

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.269065771938763

> <JCHEM_PKA_STRONGEST_BASIC>
-2.986840111250559

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
57.803799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(2-hydroxypropan-2-yl)phenyl]propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
α,α,α',α'-tetramethyl-m-xylene-α,α'-diol

> <CAS>
1999-85-5

$$$$