Molecule

ID:96324

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₇BrClF₃N₂O₂S
Molecular Mass
521.7783896
Exact Mass
519.98347313
Charge
0
InChI
InChI=1S/C20H16ClF3N2O2S.BrH/c21-14-9-7-13(8-10-14)17-12-29-19(26(17)11-3-6-18(27)28)25-16-5-2-1-4-15(16)20(22,23)24;/h1-2,4-5,7-10,12H,3,6,11H2,(H,27,28);1H
InChIKey
GJLJXWHEGRMSCL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC[n+]1c(scc1c1ccc(cc1)Cl)Nc1ccccc1C(F)(F)F.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1ccc(cc1)Cl)Nc1c(cccc1)C(F)(F)F)CCCC(=O)O.[Br-]
Calculated Properties
JChem
Acid pKa
3.9642642
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6892749
LogD (pH = 7.4)
-0.03725979
Log P
1.7767594
Molar Refractivity
116.3927
Polarizability
40.87327
Polar Surface Area
53.21
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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