Mrv1572004251600402D          

 23 23  0  0  0  0            999 V2000
    0.8931   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359    0.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6609    0.7125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8044    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 14  2  0  0  0  0
 19 16  1  0  0  0  0
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 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005120

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C(\[H])C1=CC=CC=C1.COC1=C(O)C=CC(CC=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2.C9H10/c1-3-4-8-5-6-9(11)10(7-8)12-2;1-2-6-9-7-4-3-5-8-9/h3,5-7,11H,1,4H2,2H3;2-8H,1H3/b;6-2+

> <INCHI_KEY>
JKTRXPUEIZZFGE-RPPWHJSFSA-N

> <FORMULA>
C19H22O2

> <MOLECULAR_WEIGHT>
282.383

> <EXACT_MASS>
282.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
17.84183810392796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-4-(prop-2-en-1-yl)phenol; [(1E)-prop-1-en-1-yl]benzene

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.6105799616666663

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.941818320747016

> <JCHEM_PKA_STRONGEST_BASIC>
-4.892303223457161

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.78940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eugenol; trans-1-phenyl-1-propene

> <JCHEM_VEBER_RULE>
1

> <NAME>
CINNAMON BARK, OIL (CINNAMOMUM SPP.)

> <CAS>
8007-80-5

> <SYNONYMS>
Oil of cinnamon

$$$$