Synonyms: PD 118057 | PD118057
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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2
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Rotatable bonds
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6
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Topological polar surface area
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49.33
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Molecular weight
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385.06
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XLogP
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6.87
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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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OC(=O)c1ccccc1Nc1ccc(cc1)CCc1ccc(c(c1)Cl)Cl
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Isomeric SMILES
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OC(=O)c1ccccc1Nc1ccc(cc1)CCc1ccc(c(c1)Cl)Cl
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InChI
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InChI=1S/C21H17Cl2NO2/c22-18-12-9-15(13-19(18)23)6-5-14-7-10-16(11-8-14)24-20-4-2-1-3-17(20)21(25)26/h1-4,7-13,24H,5-6H2,(H,25,26)
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InChI Key
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ZCQOSCDABPVAFB-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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