Synonyms: NS-3763
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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8
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Hydrogen bond donors
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4
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Rotatable bonds
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8
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Topological polar surface area
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132.8
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Molecular weight
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404.1
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XLogP
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4.05
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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(c1ccccc1)Nc1cc(NC(=O)c2ccccc2)c(cc1C(=O)O)C(=O)O
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Isomeric SMILES
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O=C(c1ccccc1)Nc1cc(NC(=O)c2ccccc2)c(cc1C(=O)O)C(=O)O
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InChI
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InChI=1S/C22H16N2O6/c25-19(13-7-3-1-4-8-13)23-17-12-18(16(22(29)30)11-15(17)21(27)28)24-20(26)14-9-5-2-6-10-14/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
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InChI Key
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UUDYZUDTQPLDDP-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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