Mrv0541 02241208362D          

 16 16  0  0  0  0            999 V2000
   -0.3567   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -1.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020726

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C/CO)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O4/c1-14-10-7-9(5-4-6-13)8-11(15-2)12(10)16-3/h4-5,7-8,13H,6H2,1-3H3/b5-4-

> <INCHI_KEY>
HZDDMDAKGIRCPP-PLNGDYQASA-N

> <FORMULA>
C12H16O4

> <MOLECULAR_WEIGHT>
224.253

> <EXACT_MASS>
224.104859

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.044083980971926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.3427979250000002

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.622574789380156

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526485787125119

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
62.58210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020726

> <GENERIC_NAME>
3',4',5'-Trimethoxycinnamyl alcohol

$$$$