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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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3
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Rotatable bonds
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2
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Topological polar surface area
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117.78
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Molecular weight
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143.04
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XLogP
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-2.95
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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(c1nnn[nH]1)N
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Isomeric SMILES
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OC(=O)C(c1nnn[nH]1)N
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InChI
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InChI=1S/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H,9,10)(H,5,6,7,8)
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InChI Key
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UKBRUIZWQZHXFL-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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