Molecule

ID:22535

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃NO₃S
Molecular Mass
241.1876496
Exact Mass
241.00204872
Charge
0
InChI
InChI=1S/C7H6F3NO3S/c1-2-14-6-11-4(7(8,9)10)3(15-6)5(12)13/h2H2,1H3,(H,12,13)
InChIKey
KSDCEAAVFJOFHJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1sc(c(n1)C(F)(F)F)C(=O)O
Isomeric Smiles
c1(nc(sc1C(=O)O)OCC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1012118
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.19963822
LogD (pH = 7.4)
-0.89212364
Log P
2.5691464
Molar Refractivity
44.5935
Polarizability
16.60914
Polar Surface Area
59.42
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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