Synonyms: ATC 0065 | ATC-0065
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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2
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Rotatable bonds
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9
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Topological polar surface area
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62.31
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Molecular weight
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551.15
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XLogP
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7.14
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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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Brc1ccc(c(c1)OC(F)(F)F)CCNC1CCC(CC1)Nc1nc2ccccc2c(n1)N(C)C
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Isomeric SMILES
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Brc1ccc(c(c1)OC(F)(F)F)CCN[C@@H]1CC[C@@H](CC1)Nc1nc2ccccc2c(n1)N(C)C
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InChI
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InChI=1S/C25H29BrF3N5O/c1-34(2)23-20-5-3-4-6-21(20)32-24(33-23)31-19-11-9-18(10-12-19)30-14-13-16-7-8-17(26)15-22(16)35-25(27,28)29/h3-8,15,18-19,30H,9-14H2,1-2H3,(H,31,32,33)/t18-,19+
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InChI Key
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FWKVXHBRMCTKHZ-KDURUIRLSA-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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