Molecule

ID:41547

General Information
Structure
Molecular Formula
C₁₁H₆F₃NO₂S
Molecular Mass
273.2310496
Exact Mass
273.0071341
Charge
0
InChI
InChI=1S/C11H6F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-5H,(H,16,17)
InChIKey
NFDUVSSDGPDOLR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1)c1scc(n1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1770957
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.276672
LogD (pH = 7.4)
0.1282342
Log P
3.5780907
Molar Refractivity
69.2259
Polarizability
22.022572
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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