Synonyms: ZK 93426 | ZK-93426
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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1
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Rotatable bonds
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5
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Topological polar surface area
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64.21
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Molecular weight
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312.15
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XLogP
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3.75
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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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CCOC(=O)c1ncc2c(c1C)c1c(cccc1[nH]2)OC(C)C
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Isomeric SMILES
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CCOC(=O)c1ncc2c(c1C)c1c(cccc1[nH]2)OC(C)C
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InChI
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InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3
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InChI Key
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VMDUABMKBUKKPG-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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