Mrv0541 02241219382D          

 15 15  0  0  0  0            999 V2000
    0.8635   -1.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339   -0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891    0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897    0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    1.9050    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  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023499

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC)=C(OC)C=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5,7-8H,1,6H2,2-4H3

> <INCHI_KEY>
AUNAUZZQBAIQFJ-UHFFFAOYSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.660768452815944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,4-trimethoxy-5-(prop-2-en-1-yl)benzene

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.5988027519999997

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.394696545621641

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
59.73490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trimethoxy-5-(prop-2-en-1-yl)benzene

> <JCHEM_VEBER_RULE>
1

> <NAME>
gamma-Asarone

> <CAS>
5353-15-1

$$$$