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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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2
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Rotatable bonds
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4
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Topological polar surface area
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113.77
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Molecular weight
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228.11
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XLogP
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-0.47
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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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[NH3+]C(C(=O)[O-])Cc1c(o[nH]c1=O)C(C)(C)C
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Isomeric SMILES
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[NH3+]C(C(=O)[O-])Cc1c(o[nH]c1=O)C(C)(C)C
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InChI
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InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)
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InChI Key
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PIXJURSCCVBKRF-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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