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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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4
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Rotatable bonds
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7
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Topological polar surface area
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165.92
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Molecular weight
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322.09
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XLogP
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-3.63
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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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OC(=O)C(Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N
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Isomeric SMILES
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OC(=O)C(Cc1c(noc1C(C)(C)C)OCP(=O)(O)O)N
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InChI
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InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)
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InChI Key
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AGSOOCUNMTYPSE-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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