Mrv0541 05061307022D          

 21 22  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
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   10.7250    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
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    9.9000    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
   -5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.9625    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
   -6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    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
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027529

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC=C(CC\C=C\C(=O)CCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2/b9-5+

> <INCHI_KEY>
VPCHZECKYCDVSA-WEVVVXLNSA-N

> <FORMULA>
C19H20O2

> <MOLECULAR_WEIGHT>
280.3609

> <EXACT_MASS>
280.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.25822958228783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
5.2474922756666675

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.291620555441543

> <JCHEM_PKA_STRONGEST_BASIC>
-4.683850686023209

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.11679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-7-(4-hydroxyphenyl)-1-phenylhept-4-en-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
7-(4-Hydroxyphenyl)-1-phenyl-4-hepten-3-one

> <CAS>
100667-52-5

$$$$