Molecule

ID:100784

General Information
Structure
Molecular Formula
C₁₂H₆ClF₃OS
Molecular Mass
290.6886496
Exact Mass
289.97799815
Charge
0
InChI
InChI=1S/C12H6ClF3OS/c13-11(17)9-6-8(7-4-2-1-3-5-7)10(18-9)12(14,15)16/h1-6H
InChIKey
MSBBSNNRGFMNHU-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1sc(c(c1)c1ccccc1)C(F)(F)F
Isomeric Smiles
s1c(cc(c1C(F)(F)F)c1ccccc1)C(=O)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.734553
LogD (pH = 7.4)
4.734553
Log P
4.734553
Molar Refractivity
64.9566
Polarizability
24.844091
Polar Surface Area
17.07
Rotatable Bonds
3
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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