Mrv1652305261923592D          

 10 10  0  0  0  0            999 V2000
   -0.3681    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0328    0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    1.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -1.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000872

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(C=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

> <INCHI_KEY>
ZRSNZINYAWTAHE-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.004704886707895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methoxybenzaldehyde

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.5280768950000003

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.835276846406351

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.105199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anisaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000872

> <GENERIC_NAME>
4-Methoxybenzaldehyde

$$$$