Molecule

ID:93271

General Information
Structure
MolImage
Molecular Formula
C₆H₃F₄NO₃S
Molecular Mass
245.1515328
Exact Mass
244.97697684
Charge
0
InChI
InChI=1S/C6H3F4NO3S/c7-6(8,9)4-2-1-3-5(11(4)10)15(12,13)14/h1-3H
InChIKey
YRDNWLLASUEMBD-UHFFFAOYSA-N
Canonic Smiles
F[n+]1c(cccc1S(=O)(=O)[O-])C(F)(F)F
Isomeric Smiles
[n+]1(c(cccc1C(F)(F)F)S(=O)(=O)[O-])F
Calculated Properties
JChem
Acid pKa
-4.3331056
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.5365429
LogD (pH = 7.4)
0.5365429
Log P
-1.4870583
Molar Refractivity
41.8771
Polarizability
15.76172
Polar Surface Area
61.08
Rotatable Bonds
2
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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