Synonyms: 3',4'-dichlorobenzamil | GNF-Pf-1778
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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8
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Hydrogen bond donors
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4
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Rotatable bonds
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5
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Topological polar surface area
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145.3
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Molecular weight
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387.02
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XLogP
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2.1
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No. Lipinski's rules broken
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0
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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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NC(=NCc1ccc(c(c1)Cl)Cl)NC(=O)c1nc(Cl)c(nc1N)N
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Isomeric SMILES
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N/C(=N\Cc1ccc(c(c1)Cl)Cl)/NC(=O)c1nc(Cl)c(nc1N)N
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InChI
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InChI=1S/C13H12Cl3N7O/c14-6-2-1-5(3-7(6)15)4-20-13(19)23-12(24)8-10(17)22-11(18)9(16)21-8/h1-3H,4H2,(H4,17,18,22)(H3,19,20,23,24)
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InChI Key
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OSHKWEFWXCCNJR-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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