Synonyms: MCCG-I
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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3
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Rotatable bonds
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3
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Topological polar surface area
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100.62
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Molecular weight
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173.07
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XLogP
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-3.35
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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)C1CC1C(C(=O)O)(N)C
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Isomeric SMILES
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OC(=O)[C@H]1C[C@@H]1[C@@](C(=O)O)(N)C
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InChI
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InChI=1S/C7H11NO4/c1-7(8,6(11)12)4-2-3(4)5(9)10/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/t3-,4-,7-/m0/s1
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InChI Key
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KFACHLANPCGTFI-FVSJBQLASA-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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