Molecule

ID:98504

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃NO₂S
Molecular Mass
249.2096496
Exact Mass
249.0071341
Charge
0
InChI
InChI=1S/C9H6F3NO2S/c1-16(14,15)8-3-2-7(9(10,11)12)4-6(8)5-13/h2-4H,1H3
InChIKey
LWMHTNWNGBLUTB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1S(=O)(=O)C)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1c(cc(cc1)C(F)(F)F)C#N)C
Calculated Properties
JChem
Acid pKa
19.596344
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5474991
LogD (pH = 7.4)
1.5474991
Log P
1.5474991
Molar Refractivity
51.7569
Polarizability
19.490698
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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