Molecule

ID:86693

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄Cl₃N₅S
Molecular Mass
462.78266
Exact Mass
461.00354951
Charge
0
InChI
InChI=1S/C20H14Cl3N5S/c1-12-10-17(25-19(23)24-12)18-26-27-20(28(18)16-8-6-15(22)7-9-16)29-11-13-2-4-14(21)5-3-13/h2-10H,11H2,1H3
InChIKey
KATFDLCKNBYDBJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)CSc1nnc(n1c1ccc(cc1)Cl)c1cc(C)nc(n1)Cl
Isomeric Smiles
n1(c2ccc(cc2)Cl)c(nnc1SCc1ccc(cc1)Cl)c1cc(nc(n1)Cl)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.7138953
LogD (pH = 7.4)
5.7139
Log P
5.7139
Molar Refractivity
142.2102
Polarizability
47.022377
Polar Surface Area
56.49
Rotatable Bonds
5
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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