Mrv0541 05061305262D          

 18 19  0  0  0  0            999 V2000
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024686

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C\C=C\C2=CC=CC=C2)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O2/c1-18-16-12-15(17)11-10-14(16)9-5-8-13-6-3-2-4-7-13/h2-8,10-12,17H,9H2,1H3/b8-5+

> <INCHI_KEY>
ZAGLUIIUOWEVEN-VMPITWQZSA-N

> <FORMULA>
C16H16O2

> <MOLECULAR_WEIGHT>
240.297

> <EXACT_MASS>
240.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.091940488989003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-4-[(2E)-3-phenylprop-2-en-1-yl]phenol

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.213718929

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.457576640881395

> <JCHEM_PKA_STRONGEST_BASIC>
-4.846162206458259

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
74.5579

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-4-[(2E)-3-phenylprop-2-en-1-yl]phenol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Obtustyrene

> <CAS>
21148-31-2

$$$$