General Information of the Compound
| Compound ID |
CP0525639
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| Compound Name |
methyl (1S,4S,5S)-5-hydroxy-5-[2-(3-methylphenyl)ethynyl]-2-azabicyclo[2.2.2]octane-2-carboxylate
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| Structure |
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| Formula |
C18H21NO3
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| Molecular Weight |
299.37
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| Canonical SMILES |
COC(=O)N1C[C@@H]2CC[C@H]1C[C@@]2(O)C#Cc1cccc(C)c1
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| InChI |
InChI=1S/C18H21NO3/c1-13-4-3-5-14(10-13)8-9-18(21)11-16-7-6-15(18)12-19(16)17(20)22-2/h3-5,10,15-16,21H,6-7,11-12H2,1-2H3/t15-,16-,18-/m0/s1
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| InChIKey |
BEQCXQKGDIYXBS-BQFCYCMXSA-N
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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