Molecule

ID:96714

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃Cl₂F₃N₄S
Molecular Mass
481.3209296
Exact Mass
480.01900746
Charge
0
InChI
InChI=1S/C21H13Cl2F3N4S/c22-16-7-4-13(5-8-16)12-31-20-29-28-19(14-6-9-18(23)27-11-14)30(20)17-3-1-2-15(10-17)21(24,25)26/h1-11H,12H2
InChIKey
FTMLIKPZTGSANN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CSc1nnc(n1c1cccc(c1)C(F)(F)F)c1ccc(nc1)Cl
Isomeric Smiles
n1(c2cccc(c2)C(F)(F)F)c(nnc1SCc1ccc(cc1)Cl)c1ccc(nc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.3485804
LogD (pH = 7.4)
6.3486
Log P
6.3486
Molar Refractivity
140.7059
Polarizability
45.228218
Polar Surface Area
43.6
Rotatable Bonds
6
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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