Synonyms: [125I]-7-azido-8-iodoketanserine (photoaffinity ligand) | [125I]azidoiodoketanserin | [125I]AZIK
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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1
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Rotatable bonds
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6
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Topological polar surface area
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87.53
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Molecular weight
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562.06
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XLogP
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4.84
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No. Lipinski's rules broken
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0
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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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[N-]=[N+]=Nc1ccc2c(c1I)[nH]c(=O)n(c2=O)CCN1CCC(CC1)C(=O)c1ccc(cc1)F
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Isomeric SMILES
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[N-]=[N+]=Nc1ccc2c(c1[125I])[nH]c(=O)n(c2=O)CCN1CCC(CC1)C(=O)c1ccc(cc1)F
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InChI
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InChI=1S/C22H20FIN6O3/c23-15-3-1-13(2-4-15)20(31)14-7-9-29(10-8-14)11-12-30-21(32)16-5-6-17(27-28-25)18(24)19(16)26-22(30)33/h1-6,14H,7-12H2,(H,26,33)/i24-2
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InChI Key
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OALSEJAYBSRMHM-XXFZXMJFSA-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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