General Information of the Compound
| Compound ID |
CP0564182
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| Compound Name |
methyl 3-(7-phenylheptanoyl)-1H-1,2,4-triazole-5-carboxylate
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| Structure |
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| Formula |
C17H21N3O3
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| Molecular Weight |
315.373
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| Canonical SMILES |
COC(=O)c1nnc([nH]1)C(=O)CCCCCCc1ccccc1
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| InChI |
InChI=1S/C17H21N3O3/c1-23-17(22)16-18-15(19-20-16)14(21)12-8-3-2-5-9-13-10-6-4-7-11-13/h4,6-7,10-11H,2-3,5,8-9,12H2,1H3,(H,18,19,20)
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| InChIKey |
RCJFPNLJQPMOKH-UHFFFAOYSA-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