Mrv1909 10262015112D          

 11 11  0  0  0  0            999 V2000
    0.3484   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -1.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15901

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)10-5-4-9(11)6-8(10)3/h4-7,11H,1-3H3

> <INCHI_KEY>
IJALWSVNUBBQRA-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.064298031241689e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
17.749508662841922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-4-(propan-2-yl)phenol

> <JCHEM_LOGP>
3.428111034333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.391014453123324

> <JCHEM_PKA_STRONGEST_BASIC>
-5.443191639226717

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.270900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
o-cymen-5-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15901

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
o-Cymen-5-ol

> <SYNONYMS>
4-Isopropyl-3-methylphenol; 4-Isopropyl-m-cresol; o-Cymen-5-ol; o-Cymen-5y-ol; p-Thymol

> <PRODUCTS>
Be Clean; NORO-X Foaming HandSoap; NORO-X Forming HandSoap

> <INTERNATIONAL_BRANDS>
Biosol; Frecide

$$$$