Synonyms: (2R,4R)-APDC | LY314593
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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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2
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Topological polar surface area
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112.65
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Molecular weight
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174.06
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XLogP
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-3.88
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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)C1NCC(C1)(N)C(=O)O
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Isomeric SMILES
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OC(=O)[C@@H]1NC[C@@](C1)(N)C(=O)O
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InChI
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InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/t3-,6-/m1/s1
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InChI Key
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XZFMJVJDSYRWDQ-AWFVSMACSA-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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