Mrv0541 02241217122D          

 10 10  0  0  0  0            999 V2000
    1.6463   -0.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2025    1.3147    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
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB011913

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=CC=C1C=O

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

> <INCHI_KEY>
PKZJLOCLABXVMC-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.849351191012603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxybenzaldehyde

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.5280768950000003

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.868491761014014

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.105199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde, 2-methoxy-

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011913

> <GENERIC_NAME>
2-Methoxybenzaldehyde

$$$$