Synonyms: TPA 023 | TPA-023
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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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0
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Rotatable bonds
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6
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Topological polar surface area
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83.02
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Molecular weight
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395.19
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XLogP
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6.17
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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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CCn1ncnc1COc1nn2c(cc1C(C)(C)C)nnc2c1ccccc1F
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Isomeric SMILES
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CCn1ncnc1COc1nn2c(cc1C(C)(C)C)nnc2c1ccccc1F
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InChI
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InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
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InChI Key
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QKIWQBLNTSQOLY-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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