Molecule

ID:98738

General Information
Structure
MolImage
Molecular Formula
C₈H₆FNO₂S
Molecular Mass
199.2021432
Exact Mass
199.01032766
Charge
0
InChI
InChI=1S/C8H6FNO2S/c1-13(11,12)8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKey
SQGBJSGRIDYZHC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)F)S(=O)(=O)C
Isomeric Smiles
N#Cc1cc(c(cc1)S(=O)(=O)C)F
Calculated Properties
JChem
Acid pKa
19.537827
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.8123525
LogD (pH = 7.4)
0.8123525
Log P
0.8123525
Molar Refractivity
45.9996
Polarizability
17.911879
Polar Surface Area
57.93
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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