Mrv0541 05061306172D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
    1.4289    0.8250    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    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026808

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=C(OC)C=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-4-5-8-6-11(14-3)9(12)7-10(8)13-2/h4,6-7,12H,1,5H2,2-3H3

> <INCHI_KEY>
WPWFNFQROATLTG-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.697733970493715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dimethoxy-4-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4529086959999997

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.849585665156784

> <JCHEM_PKA_STRONGEST_BASIC>
-4.553731116846503

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
55.25260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethoxy-4-(prop-2-en-1-yl)phenol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,5-Dimethoxy-4-(2-propenyl)phenol

> <CAS>
90377-06-3

$$$$