Synonyms: LS-190926
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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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4
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Topological polar surface area
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42.85
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Molecular weight
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376.16
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XLogP
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5.25
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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=C1c2ccccc2C(c2c1cccc2)(Cc1ccncc1)Cc1ccncc1
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Isomeric SMILES
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O=C1c2ccccc2C(c2c1cccc2)(Cc1ccncc1)Cc1ccncc1
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InChI
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InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2
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InChI Key
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KHJFBUUFMUBONL-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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