General Information of the Compound
| Compound ID |
CP0302989
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| Compound Name |
[6-[(4-chlorophenyl)sulfanylmethyl]-4-oxopyran-3-yl] 4-chloro-3-nitrobenzoate
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| Structure |
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| Formula |
C19H11Cl2NO6S
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| Molecular Weight |
452.271
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| Canonical SMILES |
[O-][N+](=O)c1cc(ccc1Cl)C(=O)Oc1coc(CSc2ccc(Cl)cc2)cc1=O
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| InChI |
InChI=1S/C19H11Cl2NO6S/c20-12-2-4-14(5-3-12)29-10-13-8-17(23)18(9-27-13)28-19(24)11-1-6-15(21)16(7-11)22(25)26/h1-9H,10H2
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| InChIKey |
IAEQENPWBYQOJA-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