Molecule

ID:96872

General Information
Structure
Molecular Formula
C₇H₆FNO₄S
Molecular Mass
219.1902432
Exact Mass
219.0001569
Charge
0
InChI
InChI=1S/C7H6FNO4S/c1-14(12,13)7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChIKey
WZDJGBZROJQCSA-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(ccc1S(=O)(=O)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)F)S(=O)(=O)C)[O-]
Calculated Properties
JChem
Acid pKa
19.508461
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8962405
LogD (pH = 7.4)
0.8962405
Log P
0.8962405
Molar Refractivity
47.6027
Polarizability
18.116125
Polar Surface Area
79.96
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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