General Information of the Compound
| Compound ID |
CP0946832
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| Compound Name |
sodium 2-(4-ethoxyphenoxy)-5-[3-(1-hydroxytridec-2-yn-1-yl)-2-thienyl]benzenesulfonate
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| Structure |
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| Formula |
C31H37NaO6S2
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| Molecular Weight |
592.755
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| Canonical SMILES |
CCCCCCCCCCC#CC(O)c1sccc1-c1ccc(Oc2ccc(OCC)cc2)c(S(=O)(=O)[O-])c1.[Na+]
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| InChI |
InChI=1S/C31H38O6S2.Na/c1-3-5-6-7-8-9-10-11-12-13-14-28(32)31-27(21-22-38-31)24-15-20-29(30(23-24)39(33,34)35)37-26-18-16-25(17-19-26)36-4-2;/h15-23,28,32H,3-12H2,1-2H3,(H,33,34,35);/q;+1/p-1
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| InChIKey |
XFQQODLUBQASJA-UHFFFAOYSA-M
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound