Molecule

ID:12079

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₁₃O₃S
Molecular Mass
504.2637016
Exact Mass
504.00648201
Charge
0
InChI
InChI=1S/C14H9F13O3S/c1-7-2-4-8(5-3-7)31(28,29)30-6-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-5H,6H2,1H3
InChIKey
OHRRWZZYRZXFNZ-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(COS(=O)(=O)c1ccc(cc1)C)F
Isomeric Smiles
FC(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.5038443
LogD (pH = 7.4)
6.5038443
Log P
6.5038443
Molar Refractivity
74.9941
Polarizability
28.961042
Polar Surface Area
43.37
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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