General Information of the Compound
| Compound ID |
CP0498707
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| Compound Name |
6-chloro-4-((5-(4-chlorophenethyl)-4-(3,3,3-trifluoropropyl)-4H-1,2,4-triazol-3-yl)methyl)-8-nitro-2H-benzo[b][1,4]oxazin-3(4H)-one
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| Structure |
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| Formula |
C22H18Cl2F3N5O4
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| Molecular Weight |
544.317
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| Canonical SMILES |
[O-][N+](=O)c1cc(Cl)cc2N(Cc3nnc(CCc4ccc(Cl)cc4)n3CCC(F)(F)F)C(=O)COc12
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| InChI |
InChI=1S/C22H18Cl2F3N5O4/c23-14-4-1-13(2-5-14)3-6-18-28-29-19(30(18)8-7-22(25,26)27)11-31-16-9-15(24)10-17(32(34)35)21(16)36-12-20(31)33/h1-2,4-5,9-10H,3,6-8,11-12H2
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| InChIKey |
RSHXAPSCFMNFFQ-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