Synonyms: ACA
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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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2
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Rotatable bonds
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9
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Topological polar surface area
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66.4
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Molecular weight
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337.17
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XLogP
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5.92
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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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CCCCCc1ccc(cc1)C=CC(=O)Nc1ccccc1C(=O)O
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Isomeric SMILES
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CCCCCc1ccc(cc1)/C=C/C(=O)Nc1ccccc1C(=O)O
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InChI
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InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+
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InChI Key
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GAMRBCZMOOMBSQ-CCEZHUSRSA-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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