General Information of the Compound
| Compound ID |
CP0527798
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| Compound Name |
4-[2-[1-(2,4-dimethoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate;2-hydroxyethyl(trimethyl)azanium
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| Structure |
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| Formula |
C28H32N4O7S
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| Molecular Weight |
568.652
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| Canonical SMILES |
C[N+](C)(C)CCO.COc1ccc(c(OC)c1)-n1cc(nn1)-c1ccccc1S(=O)(=O)c1ccc(cc1)C([O-])=O
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| InChI |
InChI=1S/C23H19N3O6S.C5H14NO/c1-31-16-9-12-20(21(13-16)32-2)26-14-19(24-25-26)18-5-3-4-6-22(18)33(29,30)17-10-7-15(8-11-17)23(27)28;1-6(2,3)4-5-7/h3-14H,1-2H3,(H,27,28);7H,4-5H2,1-3H3/q;+1/p-1
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| InChIKey |
QKLDBQSZUSWVKE-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