Synonyms: PD 307243 | PD307243
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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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4
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Topological polar surface area
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65.46
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Molecular weight
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399.05
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XLogP
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5.72
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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)c1cccnc1Nc1ccc2c(c1)CN(C2)c1ccc(c(c1)Cl)Cl
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Isomeric SMILES
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OC(=O)c1cccnc1Nc1ccc2c(c1)CN(C2)c1ccc(c(c1)Cl)Cl
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InChI
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InChI=1S/C20H15Cl2N3O2/c21-17-6-5-15(9-18(17)22)25-10-12-3-4-14(8-13(12)11-25)24-19-16(20(26)27)2-1-7-23-19/h1-9H,10-11H2,(H,23,24)(H,26,27)
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InChI Key
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WNXIPCSWXVTKQF-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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