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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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2
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Rotatable bonds
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8
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Topological polar surface area
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79.9
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Molecular weight
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403.25
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XLogP
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4.19
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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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O=C(C1CCC(CC1)C(C)(C)C)Nc1ccc(cc1)OC(=O)NN1CCOCC1
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Isomeric SMILES
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O=C(C1CCC(CC1)C(C)(C)C)Nc1ccc(cc1)OC(=O)NN1CCOCC1
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InChI
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InChI=1S/C22H33N3O4/c1-22(2,3)17-6-4-16(5-7-17)20(26)23-18-8-10-19(11-9-18)29-21(27)24-25-12-14-28-15-13-25/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,23,26)(H,24,27)
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InChI Key
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XSLDWDIQZLTRHG-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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