Molecule

ID:41449

General Information
Structure
Molecular Formula
C₇H₆F₃NO₃S
Molecular Mass
241.1876496
Exact Mass
241.00204872
Charge
0
InChI
InChI=1S/C7H6F3NO3S/c1-2-14-5(12)3-4(7(8,9)10)11-6(13)15-3/h2H2,1H3,(H,11,13)
InChIKey
CTGOETARURNCLO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(=O)[nH]c1C(F)(F)F
Isomeric Smiles
c1(=O)sc(c([nH]1)C(F)(F)F)C(=O)OCC
Calculated Properties
JChem
Acid pKa
6.501862
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5704172
LogD (pH = 7.4)
0.9360981
Log P
1.6067373
Molar Refractivity
48.1817
Polarizability
17.50329
Polar Surface Area
55.4
Rotatable Bonds
4
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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