Synonyms: KW3635
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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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0
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Rotatable bonds
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3
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Topological polar surface area
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67.18
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Molecular weight
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409.16
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XLogP
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5.4
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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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[O-]C(=O)c1ccc2c(c1)C(=CCn1cnc3c1cc(C)c(c3)C)c1ccccc1CO2
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Isomeric SMILES
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[O-]C(=O)c1ccc2c(c1)/C(=C/Cn1cnc3c1cc(C)c(c3)C)/c1ccccc1CO2
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InChI
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InChI=1S/C26H22N2O3/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-21-20-6-4-3-5-19(20)14-31-25-8-7-18(26(29)30)13-22(21)25/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30)/p-1/b21-9+
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InChI Key
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WZXFXUCKNJCHJG-ZVBGSRNCSA-M
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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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