Synonyms: 5,6-dichloro-1-β-D-ribofuranosylbenzimidazole
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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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3
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Rotatable bonds
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2
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Topological polar surface area
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87.74
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Molecular weight
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318.02
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XLogP
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1.48
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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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OCC1OC(C(C1O)O)n1cnc2c1cc(Cl)c(c2)Cl
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Isomeric SMILES
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OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(Cl)c(c2)Cl
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InChI
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InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
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InChI Key
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XHSQDZXAVJRBMX-DDHJBXDOSA-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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