Mrv1652305261923592D          

  9  9  0  0  0  0            999 V2000
   -1.7751    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000808

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
FXLOVSHXALFLKQ-UHFFFAOYSA-N

> <FORMULA>
C8H8O

> <MOLECULAR_WEIGHT>
120.1485

> <EXACT_MASS>
120.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.170762342105025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzaldehyde

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.19916955

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102027743392551

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
37.6832

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-tolualdehyde

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000808

> <GENERIC_NAME>
4-Methylbenzaldehyde

$$$$