Synonyms: AGN 193109 | AGN-93109
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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1
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Rotatable bonds
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2
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Topological polar surface area
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37.3
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Molecular weight
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392.18
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XLogP
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8.8
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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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Cc1ccc(cc1)C1=CCC(c2c1cc(cc2)C#Cc1ccc(cc1)C(=O)O)(C)C
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Isomeric SMILES
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Cc1ccc(cc1)C1=CCC(c2c1cc(cc2)C#Cc1ccc(cc1)C(=O)O)(C)C
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InChI
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InChI=1S/C28H24O2/c1-19-4-11-22(12-5-19)24-16-17-28(2,3)26-15-10-21(18-25(24)26)7-6-20-8-13-23(14-9-20)27(29)30/h4-5,8-16,18H,17H2,1-3H3,(H,29,30)
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InChI Key
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NCEQLLNVRRTCKJ-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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