Molecule

ID:22218

General Information
Structure
MolImage
Molecular Formula
C₈H₄F₃NO₂S
Molecular Mass
235.1830696
Exact Mass
234.99148403
Charge
0
InChI
InChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-4H
InChIKey
UHCGSMMNICMDIX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)S(=O)(=O)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1)C#N)S(=O)(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7780612
LogD (pH = 7.4)
2.7780612
Log P
2.7780612
Molar Refractivity
45.6132
Polarizability
17.720102
Polar Surface Area
57.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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