Molecule

ID:98463

General Information
Structure
MolImage
Molecular Formula
C₆H₄F₃NO₂S
Molecular Mass
211.1616696
Exact Mass
210.99148403
Charge
0
InChI
InChI=1S/C6H4F3NO2S/c7-3-1-2-4(13(10,11)12)6(9)5(3)8/h1-2H,(H2,10,11,12)
InChIKey
CDJWMINTCGWSAW-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1F)F)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1c(c(c(cc1)F)F)F)N
Calculated Properties
JChem
Acid pKa
7.5953293
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0043068
LogD (pH = 7.4)
0.8236182
Log P
1.0073824
Molar Refractivity
38.8651
Polarizability
15.1581545
Polar Surface Area
60.16
Rotatable Bonds
1
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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