Synonyms: [3H]-GBR12935
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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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10
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Topological polar surface area
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15.71
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Molecular weight
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414.27
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XLogP
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5.03
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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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c1ccc(cc1)CCCN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1
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Isomeric SMILES
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c1ccc(cc1)CCCN1CCN(CC1)CCOC(c1ccccc1)c1ccccc1
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InChI
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InChI=1S/C28H34N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,11-12,14-17,28H,10,13,18-24H2
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InChI Key
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RAQPOZGWANIDQT-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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