General Information of the Compound
| Compound ID |
CP0874110
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| Compound Name |
sodium 3-(5-carbamoylpyrazin-2-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl)benzoate
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| Structure |
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| Formula |
C21H12F3N6NaO3
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| Molecular Weight |
476.35
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| Canonical SMILES |
NC(=O)c1cnc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cn1.[Na+]
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| InChI |
InChI=1S/C21H13F3N6O3.Na/c22-21(23,24)14-3-1-11(2-4-14)18-10-30(29-28-18)15-6-12(5-13(7-15)20(32)33)16-8-27-17(9-26-16)19(25)31;/h1-10H,(H2,25,31)(H,32,33);/q;+1/p-1
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| InChIKey |
SHKKEDYETWKUHK-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