Mrv1652304202017532D          

 15 15  0  0  0  0            999 V2000
    0.0000    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.0313    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  2  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>
FDB001515

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+

> <INCHI_KEY>
CDICDSOGTRCHMG-ONEGZZNKSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.2106

> <EXACT_MASS>
208.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.34295133106743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
1.3585621546666664

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.935577431356307

> <JCHEM_PKA_STRONGEST_BASIC>
-4.244769839011704

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
57.04180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinapyl aldehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001515

> <GENERIC_NAME>
Sinapaldehyde

$$$$