Molecule

ID:82093

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClO₃
Molecular Mass
316.77878
Exact Mass
316.08662208
Charge
0
InChI
InChI=1S/C18H17ClO3/c1-3-22-17-11-5-13(12-18(17)21-2)4-10-16(20)14-6-8-15(19)9-7-14/h4-12H,3H2,1-2H3
InChIKey
LUNHNRACIBXAFJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1OC)/C=C/C(=O)c1ccc(cc1)Cl
Isomeric Smiles
O=C(c1ccc(cc1)Cl)/C=C/c1ccc(c(c1)OC)OCC
Calculated Properties
JChem
Acid pKa
16.895811
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.5358353
LogD (pH = 7.4)
4.5358353
Log P
4.5358353
Molar Refractivity
89.3568
Polarizability
34.07131
Polar Surface Area
35.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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