Synonyms: 1,2,4-oxadiazole_based compound 26 | Merck SIP agonist
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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1
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Rotatable bonds
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7
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Topological polar surface area
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79.46
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Molecular weight
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391.19
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XLogP
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5.03
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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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CC(Cc1ccc(cc1)c1onc(n1)c1ccc(cc1)CN1CC(C1)C(=O)O)C
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Isomeric SMILES
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CC(Cc1ccc(cc1)c1onc(n1)c1ccc(cc1)CN1CC(C1)C(=O)O)C
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InChI
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InChI=1S/C23H25N3O3/c1-15(2)11-16-3-9-19(10-4-16)22-24-21(25-29-22)18-7-5-17(6-8-18)12-26-13-20(14-26)23(27)28/h3-10,15,20H,11-14H2,1-2H3,(H,27,28)
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InChI Key
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SHQNRSGKLNMHOS-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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