Mrv0541 02241216562D          

 11 11  0  0  0  0            999 V2000
    1.7750   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -1.2383    0.0000 O   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   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    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   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    1.2383    0.0000 C   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  1  0  0  0  0
  3  9  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026916

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3

> <INCHI_KEY>
GYPMBQZAVBFUIZ-UHFFFAOYSA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.83217266610735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethoxy-4-methylbenzene

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.171324674

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5871150134682965

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
44.02560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dimethoxy-4-methylbenzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2-Dimethoxy-4-methylbenzene

> <CAS>
494-99-5

$$$$