Mrv1533005081514052D          

 13 13  0  0  0  0            999 V2000
   -1.4290    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003616

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)=CCC1=C(O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O2/c1-8(2)6-7-9-4-3-5-10(12)11(9)13/h3-6,12-13H,7H2,1-2H3

> <INCHI_KEY>
CWNAMDTZXWFAQN-UHFFFAOYSA-N

> <FORMULA>
C11H14O2

> <MOLECULAR_WEIGHT>
178.231

> <EXACT_MASS>
178.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.01931385134913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-methylbut-2-en-1-yl)benzene-1,2-diol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.0946821719999997

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.663645983709088

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206230419320857

> <JCHEM_PKA_STRONGEST_BASIC>
-6.295438894742596

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
54.262600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-methylbut-2-en-1-yl)benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23226

> <GENERIC_NAME>
3-(all-trans-diprenyl)benzene-1,2-diol

$$$$