Synonyms: HMR-4005 | LU-135252
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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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9
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Topological polar surface area
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100
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Molecular weight
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410.15
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XLogP
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4.33
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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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COC(C(C(=O)O)Oc1nc(OC)cc(n1)OC)(c1ccccc1)c1ccccc1
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Isomeric SMILES
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COC([C@@H](C(=O)O)Oc1nc(OC)cc(n1)OC)(c1ccccc1)c1ccccc1
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InChI
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InChI=1S/C22H22N2O6/c1-27-17-14-18(28-2)24-21(23-17)30-19(20(25)26)22(29-3,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,19H,1-3H3,(H,25,26)/t19-/m1/s1
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InChI Key
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FEJVSJIALLTFRP-LJQANCHMSA-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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