Synonyms: MRS-1042
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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1
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Hydrogen bond donors
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0
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Rotatable bonds
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10
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Topological polar surface area
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57.9
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Molecular weight
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396.19
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XLogP
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6.71
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No. Lipinski's rules broken
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1
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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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CCCOc1cc(OCCC)c2c(c1)oc(c(c2=O)OCCC)c1ccccc1
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Isomeric SMILES
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CCCOc1cc(OCCC)c2c(c1)oc(c(c2=O)OCCC)c1ccccc1
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InChI
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InChI=1S/C24H28O5/c1-4-12-26-18-15-19(27-13-5-2)21-20(16-18)29-23(17-10-8-7-9-11-17)24(22(21)25)28-14-6-3/h7-11,15-16H,4-6,12-14H2,1-3H3
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InChI Key
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ABZJCSJCNNCZRY-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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