Molecule

ID:44312

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅F₄NO₂S
Molecular Mass
291.2215128
Exact Mass
290.99771229
Charge
0
InChI
InChI=1S/C11H5F4NO2S/c12-7-3-5(1-2-6(7)11(13,14)15)9-16-8(4-19-9)10(17)18/h1-4H,(H,17,18)
InChIKey
WNAGSVOVHQPALY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)c1ccc(c(c1)F)C(F)(F)F
Isomeric Smiles
c1cc(c(cc1c1scc(n1)C(=O)O)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1765597
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4192076
LogD (pH = 7.4)
0.2709061
Log P
3.7207925
Molar Refractivity
69.4423
Polarizability
21.913544
Polar Surface Area
50.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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