Synonyms: spiroxamide
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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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3
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Topological polar surface area
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54.04
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Molecular weight
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379.19
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XLogP
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2.8
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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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O=C1NCN(C21CCN(CC2)CC1COc2c(O1)cccc2)c1ccccc1
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Isomeric SMILES
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O=C1NCN(C21CCN(CC2)CC1COc2c(O1)cccc2)c1ccccc1
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InChI
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InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)
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InChI Key
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JVGBTTIJPBFLTE-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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