Mrv0541 02241217062D          

 15 15  0  0  0  0            999 V2000
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023494

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\C)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5-8H,1-4H3/b6-5+

> <INCHI_KEY>
RRXOQHQFJOQLQR-AATRIKPKSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.27683400840013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.623569081666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.446007983640891

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
60.80740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,3-trimethoxy-5-[(1E)-prop-1-en-1-yl]benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
Isoelemicin

> <CAS>
5273-85-8

> <TYPES>
Insecticide

$$$$