General Information of the Compound
| Compound ID |
CP0179532
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| Compound Name |
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
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| Structure |
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| Formula |
C18H13N3O6S
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| Molecular Weight |
399.384
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| Canonical SMILES |
Cc1ccnc(SCc2cc(=O)c(OC(=O)c3cccc(c3)[N+]([O-])=O)co2)n1
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| InChI |
InChI=1S/C18H13N3O6S/c1-11-5-6-19-18(20-11)28-10-14-8-15(22)16(9-26-14)27-17(23)12-3-2-4-13(7-12)21(24)25/h2-9H,10H2,1H3
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| InChIKey |
IPLKFZWQKYAKAU-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