Mrv1652309042000362D          

 15 15  0  0  0  0            999 V2000
    8.8552  -17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8552  -18.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407  -17.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407  -19.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262  -17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262  -18.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118  -19.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697  -17.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2842  -17.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9987  -17.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131  -17.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118  -17.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407  -19.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4262  -20.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973  -17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005039

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=CC(\C=C\CO)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+

> <INCHI_KEY>
LZFOPEXOUVTGJS-ONEGZZNKSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.264326193207896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.1969038689999996

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.622941615126049

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.401172317181906

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526481495671672

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
58.09980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinapyl alcohol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005039

> <GENERIC_NAME>
Sinapyl alcohol

$$$$