Piperonal
  Mrv1652303202019012D          

 12 13  0  0  0  0            999 V2000
    2.6868   -0.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -0.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -1.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB010553

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C(=O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

> <INCHI_KEY>
SATCULPHIDQDRE-UHFFFAOYSA-N

> <FORMULA>
C8H6O3

> <MOLECULAR_WEIGHT>
150.1314

> <EXACT_MASS>
150.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.248836806071637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2H-1,3-benzodioxole-5-carbaldehyde

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
1.3089816283333333

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.748857576577568

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
38.4089

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperonal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010553

> <GENERIC_NAME>
3,4-Methylenedioxybenzaldehyde

$$$$