Molecule

ID:97591

General Information
Structure
Molecular Formula
C₆H₃ClF₅NO₂S
Molecular Mass
283.603536
Exact Mass
282.94931812
Charge
0
InChI
InChI=1S/C6H3ClF5NO2S/c7-5-2-1-4(3-6(5)13(14)15)16(8,9,10,11)12/h1-3H
InChIKey
UUUZMRVEWXYEME-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cl)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(cc1)Cl)[N+](=O)[O-])(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.403902
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.4008
LogD (pH = 7.4)
4.4008
Log P
4.4008
Molar Refractivity
50.8661
Polarizability
18.263374
Polar Surface Area
45.82
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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