Synonyms: WAY 855
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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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2
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Topological polar surface area
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100.62
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Molecular weight
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197.07
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XLogP
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-3.59
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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)C1(N)C2CC3C1C3(C2)C(=O)O
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Isomeric SMILES
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OC(=O)[C@@]1(N)[C@H]2C[C@H]3[C@@H]1[C@]3(C2)C(=O)O
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InChI
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InChI=1S/C9H11NO4/c10-9(7(13)14)3-1-4-5(9)8(4,2-3)6(11)12/h3-5H,1-2,10H2,(H,11,12)(H,13,14)/t3-,4-,5+,8+,9+/m0/s1
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InChI Key
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KETJIAAJBCULKI-DPPUOXHASA-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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