General Information of the Compound
| Compound ID |
CP0913688
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| Compound Name |
3-(2-cyano-2,2-diphenylethyl)-8-(2-(2-methoxyethoxy)ethyl)-8-methyl-8-azoniabicyclo[3.2.1]octane bromide
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| Formula |
C28H37BrN2O2
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| Molecular Weight |
513.52
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| Canonical SMILES |
COCCOCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2.[Br-]
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| InChI |
InChI=1S/C28H37N2O2.BrH/c1-30(15-16-32-18-17-31-2)26-13-14-27(30)20-23(19-26)21-28(22-29,24-9-5-3-6-10-24)25-11-7-4-8-12-25;/h3-12,23,26-27H,13-21H2,1-2H3;1H/q+1;/p-1/t23-,26+,27-,30?;
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| InChIKey |
POAPXOLGFOVXQS-NLUMPWKBSA-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