Molecule

ID:7930

General Information
Structure
Molecular Formula
C₆H₄F₅NO₂S
Molecular Mass
249.158476
Exact Mass
248.98829047
Charge
0
InChI
InChI=1S/C6H4F5NO2S/c7-15(8,9,10,11)6-3-1-5(2-4-6)12(13)14/h1-4H
InChIKey
AGNCKMHGYZKMLN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)S(F)(F)(F)(F)F
Isomeric Smiles
c1cc(ccc1S(F)(F)(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8828
LogD (pH = 7.4)
3.8828
Log P
3.8828
Molar Refractivity
45.0571
Polarizability
16.196743
Polar Surface Area
43.14
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
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Molecule Details
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References
Bioactivity
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