Synonyms: [3H]-eprosartan | [3H]SK&F 108566
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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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10
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Topological polar surface area
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120.66
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Molecular weight
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424.15
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XLogP
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3.89
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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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CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)C=C(C(=O)O)Cc1cccs1
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Isomeric SMILES
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CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)/C=C(/C(=O)O)\Cc1cccs1
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InChI
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InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+
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InChI Key
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OROAFUQRIXKEMV-LDADJPATSA-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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