Mrv1652309272007432D          

 13 13  0  0  0  0            999 V2000
    2.7241    1.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -0.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6 11  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
  9  3  1  0  0  0  0
  2  1  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000822

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3

> <INCHI_KEY>
KCDXJAYRVLXPFO-UHFFFAOYSA-N

> <FORMULA>
C9H10O4

> <MOLECULAR_WEIGHT>
182.1733

> <EXACT_MASS>
182.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.764642136235814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3,5-dimethoxybenzaldehyde

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0668403076666666

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.243570534496414

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6076316073321335

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
47.5493

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
syringaldehyde

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000822

> <GENERIC_NAME>
4-Hydroxy-3,5-dimethoxybenzaldehyde

$$$$