Molecule

ID:98242

General Information
Structure
MolImage
Molecular Formula
C₆H₄F₅NO₃S
Molecular Mass
265.157876
Exact Mass
264.98320509
Charge
0
InChI
InChI=1S/C6H4F5NO3S/c7-16(8,9,10,11)4-1-2-6(13)5(3-4)12(14)15/h1-3,13H
InChIKey
YEHHRNDFXUQGET-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1O)S(F)(F)(F)(F)F
Isomeric Smiles
S(c1cc(c(cc1)O)[N+](=O)[O-])(F)(F)(F)(F)F
Calculated Properties
JChem
Acid pKa
4.913653
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9163086
LogD (pH = 7.4)
1.3659981
Log P
3.5984
Molar Refractivity
48.0422
Polarizability
16.94944
Polar Surface Area
66.05
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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