Molecule

ID:93708

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂S
Molecular Mass
237.1989496
Exact Mass
237.0071341
Charge
0
InChI
InChI=1S/C8H6F3NO2S/c9-8(10,11)5-1-2-6(12-3-5)15-4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKey
HLRZBKKLNAKHDT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccc(cn1)C(F)(F)F
Isomeric Smiles
n1cc(ccc1SCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3667345
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19522613
LogD (pH = 7.4)
-1.4108149
Log P
1.7268052
Molar Refractivity
49.1794
Polarizability
18.09232
Polar Surface Area
50.19
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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