Molecule

ID:95142

General Information
Structure
Molecular Formula
C₇H₆F₃NO₂S
Molecular Mass
225.1882496
Exact Mass
225.0071341
Charge
0
InChI
InChI=1S/C7H6F3NO2S/c8-7(9,10)5-2-1-3-6(4-5)14(11,12)13/h1-4H,(H2,11,12,13)
InChIKey
ZUTVRDMZQSHCID-UHFFFAOYSA-N
Canonic Smiles
FC(c1cccc(c1)S(=O)(=O)N)(F)F
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
10.045685
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4571141
LogD (pH = 7.4)
1.4562562
Log P
1.4571251
Molar Refractivity
44.1896
Polarizability
17.009619
Polar Surface Area
60.16
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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