Synonyms: RS-57639 | RS57639
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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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1
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Rotatable bonds
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9
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Topological polar surface area
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83.25
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Molecular weight
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474.19
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XLogP
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3.85
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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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COc1cc(N)c(cc1C(=O)OCC1CCN(CC1)CCCc1ccc2c(c1)OCCO2)Cl
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Isomeric SMILES
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COc1cc(N)c(cc1C(=O)OCC1CCN(CC1)CCCc1ccc2c(c1)OCCO2)Cl
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InChI
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InChI=1S/C25H31ClN2O5/c1-30-23-15-21(27)20(26)14-19(23)25(29)33-16-18-6-9-28(10-7-18)8-2-3-17-4-5-22-24(13-17)32-12-11-31-22/h4-5,13-15,18H,2-3,6-12,16,27H2,1H3
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InChI Key
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AJVNZBQUOHOEQO-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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