Molecule

ID:94949

General Information
Structure
MolImage
Molecular Formula
C₇H₆FNO₄S
Molecular Mass
219.1902432
Exact Mass
219.0001569
Charge
0
InChI
InChI=1S/C7H6FNO4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,1H3
InChIKey
KEHWURDASSIIAC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)S(=O)(=O)C)F
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)[N+](=O)[O-])F)C
Calculated Properties
JChem
Acid pKa
19.512987
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
18.115189
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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