Molecule
ID:96374
General Information
Molecular Formula
C₂₀H₁₃F₃O₄S
Molecular Mass
406.3750296
Exact Mass
406.04866456
Charge
0
InChI
InChI=1S/C20H13F3O4S/c1-26-19(25)18-15(10-11-28-18)17-9-7-14(27-17)6-8-16(24)12-2-4-13(5-3-12)20(21,22)23/h2-11H,1H3
InChIKey
KSSGORQFWDHEDB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sccc1c1ccc(o1)/C=C/C(=O)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
o1c(ccc1/C=C/C(=O)c1ccc(cc1)C(F)(F)F)c1c(C(=O)OC)scc1
Calculated Properties
JChem
Acid pKa
14.959836
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.312005
LogD (pH = 7.4)
5.312005
Log P
5.312005
Molar Refractivity
99.1705
Polarizability
37.33404
Polar Surface Area
56.51
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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