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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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2
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Rotatable bonds
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2
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Topological polar surface area
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55.92
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Molecular weight
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314.17
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XLogP
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5.68
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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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CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2
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Isomeric SMILES
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CC[n+]1c(c2ccccc2)c2cc(N)ccc2c2c1cc(N)cc2
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InChI
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InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1
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InChI Key
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QTANTQQOYSUMLC-UHFFFAOYSA-O
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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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