Synonyms: 2-iodo-[125I]-5MCA-NAT
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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3
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Rotatable bonds
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7
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Topological polar surface area
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83.22
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Molecular weight
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401.02
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XLogP
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2.19
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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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COC(=O)Nc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)I
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Isomeric SMILES
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COC(=O)Nc1ccc2c(c1)c(CCNC(=O)C)c([nH]2)[125I]
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InChI
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InChI=1S/C14H16IN3O3/c1-8(19)16-6-5-10-11-7-9(17-14(20)21-2)3-4-12(11)18-13(10)15/h3-4,7,18H,5-6H2,1-2H3,(H,16,19)(H,17,20)/i15-2
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InChI Key
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BMRSKORHUNWKLU-VLPIPSKASA-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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