Molecule

ID:98073

General Information
Structure
MolImage
Molecular Formula
C₆H₄F₃NO₂S
Molecular Mass
211.1616696
Exact Mass
210.99148403
Charge
0
InChI
InChI=1S/C6H4F3NO2S/c7-3-1-4(8)6(9)5(2-3)13(10,11)12/h1-2H,(H2,10,11,12)
InChIKey
AQXRXUMQOXDPKW-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c(c(c1)S(=O)(=O)N)F
Isomeric Smiles
S(=O)(=O)(c1c(c(cc(c1)F)F)F)N
Calculated Properties
JChem
Acid pKa
7.1681366
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9992182
LogD (pH = 7.4)
0.6523136
Log P
1.0073824
Molar Refractivity
38.8651
Polarizability
15.161079
Polar Surface Area
60.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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