Molecule

ID:44824

General Information
Structure
MolImage
Molecular Formula
C₆H₆FNO₃S
Molecular Mass
191.1801432
Exact Mass
191.00524228
Charge
0
InChI
InChI=1S/C6H6FNO3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H,9,10,11)
InChIKey
NLCRWSSYHCTAOQ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1N)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)F)N)O
Calculated Properties
JChem
Acid pKa
-3.9924371
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.903563
LogD (pH = 7.4)
-1.9084082
Log P
0.22986843
Molar Refractivity
41.5973
Polarizability
15.94066
Polar Surface Area
80.39
Rotatable Bonds
1
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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