Synonyms: OPC 31260 | OPC-31260 | OPC31260
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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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1
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Rotatable bonds
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6
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Topological polar surface area
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52.65
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Molecular weight
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427.23
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XLogP
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4.9
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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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O=C(N1CCCC(c2c1cccc2)N(C)C)c1ccc(cc1)NC(=O)c1ccccc1C
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Isomeric SMILES
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O=C(N1CCCC(c2c1cccc2)N(C)C)c1ccc(cc1)NC(=O)c1ccccc1C
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InChI
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InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
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InChI Key
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WRNXUQJJCIZICJ-UHFFFAOYSA-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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