Mrv1652305261923582D          

  9  9  0  0  0  0            999 V2000
   -0.7009    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000807

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC(C=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3

> <INCHI_KEY>
OVWYEQOVUDKZNU-UHFFFAOYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.1485

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.125151687039358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbenzaldehyde

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.19916955

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.112703867404402

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.6832

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000807

> <GENERIC_NAME>
3-Methylbenzaldehyde

$$$$