Comment: The position of the tritiated hydrogen atom in this radiolabelled ligand is unspecified by the reference.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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0
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Rotatable bonds
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3
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Topological polar surface area
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39.42
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Molecular weight
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391.07
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XLogP
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5.85
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No. Lipinski's rules broken
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1
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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Clc1nccc(c1)C#Cc1nc(n(c1C)c1ccc(cc1)OC(F)(F)F)C
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Isomeric SMILES
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Clc1nccc(c1)C#Cc1nc(n(c1C)c1ccc(cc1)OC(F)(F)F)C
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InChI
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InChI=1S/C19H13ClF3N3O/c1-12-17(8-3-14-9-10-24-18(20)11-14)25-13(2)26(12)15-4-6-16(7-5-15)27-19(21,22)23/h4-7,9-11H,1-2H3
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InChI Key
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GOHCTCOGYKAJLZ-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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