Synonyms: L 690330 | L-690,330 | L-690330
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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6
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Hydrogen bond donors
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5
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Rotatable bonds
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4
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Topological polar surface area
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164.14
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Molecular weight
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298
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XLogP
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-1.78
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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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Oc1ccc(cc1)OC(P(=O)(O)O)(P(=O)(O)O)C
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Isomeric SMILES
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Oc1ccc(cc1)OC(P(=O)(O)O)(P(=O)(O)O)C
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InChI
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InChI=1S/C8H12O8P2/c1-8(17(10,11)12,18(13,14)15)16-7-4-2-6(9)3-5-7/h2-5,9H,1H3,(H2,10,11,12)(H2,13,14,15)
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InChI Key
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JKOCAAWWDVHWKB-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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