Synonyms: BG 9928 | BG-9928
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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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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109.98
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Molecular weight
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416.24
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XLogP
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5.5
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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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CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C12CCC(CC1)(CC2)CCC(=O)O
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Isomeric SMILES
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CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C12CCC(CC1)(CC2)CCC(=O)O
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InChI
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InChI=1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)
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InChI Key
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ZWTVVWUOTJRXKM-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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