Molecule

ID:40430

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO₂S
Molecular Mass
287.2576296
Exact Mass
287.02278416
Charge
0
InChI
InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKey
LHABGKKKDITNFS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)c1sc(c(n1)C)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.0769863
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0595034
LogD (pH = 7.4)
-0.00934496
Log P
3.45605
Molar Refractivity
73.9735
Polarizability
23.750275
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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