Mrv0541 02241221282D          

 10 10  0  0  0  0            999 V2000
   -0.1429    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    0.0000    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017950

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
WMPDAIZRQDCGFH-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.955209177571833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxybenzaldehyde

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.5280768950000003

> <ALOGPS_LOGS>
-1.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.829225795479585

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
39.105199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzaldehyde, 3-methoxy-

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Methoxybenzaldehyde

> <CAS>
591-31-1

$$$$