Synonyms: VU 591 | VU-591
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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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2
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Rotatable bonds
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6
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Topological polar surface area
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152.87
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Molecular weight
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368.09
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XLogP
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1.83
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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-][N+](=O)c1ccc2c(c1)[nH]c(n2)COCc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]
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Isomeric SMILES
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[O-][N+](=O)c1ccc2c(c1)[nH]c(n2)COCc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]
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InChI
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InChI=1S/C16H12N6O5/c23-21(24)9-1-3-11-13(5-9)19-15(17-11)7-27-8-16-18-12-4-2-10(22(25)26)6-14(12)20-16/h1-6H,7-8H2,(H,17,19)(H,18,20)
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InChI Key
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ZQPXNYLXYNRFNP-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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