Synonyms: S 14506 | S-14,506
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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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7
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Topological polar surface area
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44.81
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Molecular weight
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407.2
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XLogP
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4.55
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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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COc1ccc2c(c1)c(ccc2)N1CCN(CC1)CCNC(=O)c1ccc(cc1)F
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Isomeric SMILES
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COc1ccc2c(c1)c(ccc2)N1CCN(CC1)CCNC(=O)c1ccc(cc1)F
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InChI
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InChI=1S/C24H26FN3O2/c1-30-21-10-7-18-3-2-4-23(22(18)17-21)28-15-13-27(14-16-28)12-11-26-24(29)19-5-8-20(25)9-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)
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InChI Key
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IFMQODYDAUKKEN-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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