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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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2
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Hydrogen bond donors
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3
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Rotatable bonds
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0
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Topological polar surface area
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60.94
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Molecular weight
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139.07
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XLogP
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0.74
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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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Oc1n[nH]c2c1CCNC2
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Isomeric SMILES
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Oc1n[nH]c2c1CCNC2
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InChI
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InChI=1S/C6H9N3O/c10-6-4-1-2-7-3-5(4)8-9-6/h7H,1-3H2,(H2,8,9,10)
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InChI Key
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UPMMUUFLHUEUKP-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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