Synonyms: DS-5565
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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2
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Rotatable bonds
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4
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Topological polar surface area
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63.32
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Molecular weight
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209.14
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XLogP
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1.5
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No. Lipinski's rules broken
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0
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SMILES / InChI / InChIKey
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Canonical SMILES
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CCC1=CC2C(C1)CC2(CN)CC(=O)O
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Isomeric SMILES
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CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O
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InChI
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InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1
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InChI Key
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FTBQORVNHOIASH-CKYFFXLPSA-N
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