Molecule

ID:55460

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃Cl₂F₃N₂S
Molecular Mass
345.2112296
Exact Mass
344.01285945
Charge
0
InChI
InChI=1S/C12H11F3N2S.2ClH/c13-12(14,15)9-3-1-8(2-4-9)11-17-10(5-6-16)7-18-11;;/h1-4,7H,5-6,16H2;2*1H
InChIKey
FBKKAURIQIFUCZ-UHFFFAOYSA-N
Canonic Smiles
NCCc1csc(n1)c1ccc(cc1)C(F)(F)F.Cl.Cl
Isomeric Smiles
c1cc(ccc1C(F)(F)F)c1scc(n1)CCN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.0109049
LogD (pH = 7.4)
0.9136335
Log P
2.9789104
Molar Refractivity
74.9923
Polarizability
24.560492
Polar Surface Area
38.91
Rotatable Bonds
4
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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