Molecule

ID:22472

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₄S
Molecular Mass
269.1977496
Exact Mass
268.99696334
Charge
0
InChI
InChI=1S/C8H6F3NO4S/c1-17(15,16)7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
InChIKey
HPHXDCJMSQGRDM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1S(=O)(=O)C)C(F)(F)F
Isomeric Smiles
C(c1cc(c(cc1)S(=O)(=O)C)[N+](=O)[O-])(F)(F)F
Calculated Properties
JChem
Acid pKa
19.501833
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.631387
LogD (pH = 7.4)
1.631387
Log P
1.631387
Molar Refractivity
53.36
Polarizability
19.774338
Polar Surface Area
79.96
Rotatable Bonds
3
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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