Synonyms: A 839977 | A-839977
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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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1
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Rotatable bonds
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6
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Topological polar surface area
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77.23
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Molecular weight
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412.06
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XLogP
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5.83
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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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Clc1cccc(c1Cl)n1nnnc1NCc1ccccc1Oc1ccccn1
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Isomeric SMILES
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Clc1cccc(c1Cl)n1nnnc1NCc1ccccc1Oc1ccccn1
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InChI
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InChI=1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26)
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InChI Key
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GMVNBKZQJFRFAR-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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