Molecule

ID:86167

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₅ClO₂S
Molecular Mass
354.8499
Exact Mass
354.0481284
Charge
0
InChI
InChI=1S/C20H15ClO2S/c1-23-17-8-4-15(5-9-17)20-13-11-18(24-20)10-12-19(22)14-2-6-16(21)7-3-14/h2-13H,1H3
InChIKey
XSFGGWFPFDWYSL-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1ccc(s1)/C=C/C(=O)c1ccc(cc1)Cl
Isomeric Smiles
s1c(ccc1/C=C/C(=O)c1ccc(cc1)Cl)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
15.673123
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.893512
LogD (pH = 7.4)
5.893512
Log P
5.893512
Molar Refractivity
99.9552
Polarizability
39.32232
Polar Surface Area
26.3
Rotatable Bonds
5
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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