Molecule

ID:84096

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁Cl₃O₂
Molecular Mass
341.61634
Exact Mass
339.98246263
Charge
0
InChI
InChI=1S/C16H11Cl3O2/c1-21-16-13(8-12(18)9-14(16)19)15(20)7-4-10-2-5-11(17)6-3-10/h2-9H,1H3
InChIKey
RPBAIWPSJUSOIP-UHFFFAOYSA-N
Canonic Smiles
COc1c(Cl)cc(cc1C(=O)/C=C/c1ccc(cc1)Cl)Cl
Isomeric Smiles
O=C(c1cc(cc(c1OC)Cl)Cl)/C=C/c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
16.087109
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.544788
LogD (pH = 7.4)
5.544788
Log P
5.544788
Molar Refractivity
87.7546
Polarizability
33.4996
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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