Comment: This compound is represented here in its non-isomeric form. R and S stereoisomers are represented elsewhere. Location of of tritium is unknown.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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9
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Hydrogen bond donors
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6
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Rotatable bonds
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10
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Topological polar surface area
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191.26
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Molecular weight
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427.15
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XLogP
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0.49
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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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OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N
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Isomeric SMILES
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OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N
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InChI
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InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)
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InChI Key
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WBXPDJSOTKVWSJ-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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