Synonyms: LY 382884 | LY-382884
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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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4
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Topological polar surface area
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86.63
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Molecular weight
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317.16
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XLogP
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3.34
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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)C1NCC2C(C1)CC(CC2)Cc1ccc(cc1)C(=O)O
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Isomeric SMILES
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OC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)Cc1ccc(cc1)C(=O)O
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InChI
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InChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/t12-,14+,15-,16+/m1/s1
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InChI Key
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YVMADKYPKNLVGU-BVUBDWEXSA-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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