Molecule

ID:97119

General Information
Structure
MolImage
Molecular Formula
C₆H₆FNO₃S
Molecular Mass
191.1801432
Exact Mass
191.00524228
Charge
0
InChI
InChI=1S/C6H6FNO3S/c1-5-2-3-8(7)6(4-5)12(9,10)11/h2-4H,1H3
InChIKey
CZLMNRIAOUVXNU-UHFFFAOYSA-N
Canonic Smiles
Cc1cc[n+](c(c1)S(=O)(=O)[O-])F
Isomeric Smiles
[n+]1(c(cc(cc1)C)S(=O)(=O)[O-])F
Calculated Properties
JChem
Acid pKa
-3.9183056
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.25211468
LogD (pH = 7.4)
0.25211468
Log P
-1.7714865
Molar Refractivity
41.0671
Polarizability
15.808159
Polar Surface Area
61.08
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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