General Information of the Compound
| Compound ID |
CP0551900
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| Compound Name |
2-hydroxyethyl(trimethyl)azanium;4-[2-[1-(2-methoxyphenyl)triazol-4-yl]phenyl]sulfonylbenzoate
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| Structure |
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| Formula |
C27H30N4O6S
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| Molecular Weight |
538.626
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| Canonical SMILES |
C[N+](C)(C)CCO.COc1ccccc1-n1cc(nn1)-c1ccccc1S(=O)(=O)c1ccc(cc1)C([O-])=O
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| InChI |
InChI=1S/C22H17N3O5S.C5H14NO/c1-30-20-8-4-3-7-19(20)25-14-18(23-24-25)17-6-2-5-9-21(17)31(28,29)16-12-10-15(11-13-16)22(26)27;1-6(2,3)4-5-7/h2-14H,1H3,(H,26,27);7H,4-5H2,1-3H3/q;+1/p-1
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| InChIKey |
XMWYAXIASMUSFA-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