Synonyms: BDP-12 | CX 516 | CX-516
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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0
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Rotatable bonds
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2
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Topological polar surface area
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46.09
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Molecular weight
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241.12
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XLogP
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1.37
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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=C(c1ccc2c(c1)nccn2)N1CCCCC1
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Isomeric SMILES
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O=C(c1ccc2c(c1)nccn2)N1CCCCC1
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InChI
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InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
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InChI Key
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ANDGGVOPIJEHOF-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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