Mrv0541 06191310402D          

 14 14  0  0  0  0            999 V2000
    8.7175   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -5.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022042

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C1=CC(O)=CC(C(C)C)=C1O

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

> <INCHI_KEY>
UFWIJKBKROBWTG-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.55327034673121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-bis(propan-2-yl)benzene-1,4-diol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.856133474

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.263250323206451

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.093601555848126

> <JCHEM_PKA_STRONGEST_BASIC>
-5.39339857114953

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
58.401399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-diisopropylbenzene-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxypropofol

$$$$