Mrv0541 02241216352D          

 10 10  0  0  0  0            999 V2000
   -1.4048   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4048   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000809

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O/c1-8-2-4-9(5-3-8)6-7-10/h2-5,7H,6H2,1H3

> <INCHI_KEY>
CIXAYNMKFFQEFU-UHFFFAOYSA-N

> <FORMULA>
C9H10O

> <MOLECULAR_WEIGHT>
134.1751

> <EXACT_MASS>
134.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.086658662044279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methylphenyl)acetaldehyde

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.9657992423333333

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.13689618453077

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049910400775203

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
41.4814

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzeneacetaldehyde, 4-methyl-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000809

> <GENERIC_NAME>
(4-Methylphenyl)acetaldehyde

$$$$