Molecule

ID:96865

General Information
Structure
MolImage
Molecular Formula
C₈H₆FNO₂S
Molecular Mass
199.2021432
Exact Mass
199.01032766
Charge
0
InChI
InChI=1S/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
InChIKey
WBXJZTLPEMITJL-UHFFFAOYSA-N
Canonic Smiles
N#CCS(=O)(=O)c1ccc(cc1)F
Isomeric Smiles
Fc1ccc(cc1)S(=O)(=O)CC#N
Calculated Properties
JChem
Acid pKa
16.63284
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9487561
LogD (pH = 7.4)
0.9487561
Log P
0.9487561
Molar Refractivity
45.0929
Polarizability
17.77453
Polar Surface Area
57.93
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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