Molecule

ID:13033

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O₂S
Molecular Mass
252.2135896
Exact Mass
252.01803313
Charge
0
InChI
InChI=1S/C8H7F3N2O2S/c1-4-2-5(8(9,10)11)13-7(12-4)16-3-6(14)15/h2H,3H2,1H3,(H,14,15)
InChIKey
CFISBGQUGUUNRD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(C)cc(n1)C(F)(F)F
Isomeric Smiles
c1c(nc(nc1C(F)(F)F)SCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.2302213
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.36794952
LogD (pH = 7.4)
-1.5286431
Log P
1.6658732
Molar Refractivity
51.8526
Polarizability
19.06312
Polar Surface Area
63.08
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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