Compound class:
Metabolite
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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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6
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Topological polar surface area
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118.44
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Molecular weight
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175.1
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XLogP
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-3.91
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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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NC(=O)NCCCC(C(=O)O)N
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Isomeric SMILES
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NC(=O)NCCC[C@H](C(=O)O)N
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InChI
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InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1
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InChI Key
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RHGKLRLOHDJJDR-SCSAIBSYSA-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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