General Information of the Compound
| Compound ID |
CP0440039
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| Compound Name |
2-hydroxy-4-(4-isothiocyanatophenyl)-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
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| Structure |
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| Formula |
C19H16F3N3O4S
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| Molecular Weight |
439.415
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| Canonical SMILES |
CC(O)(CCc1ccc(cc1)N=C=S)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
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| InChI |
InChI=1S/C19H16F3N3O4S/c1-18(27,9-8-12-2-4-13(5-3-12)23-11-30)17(26)24-14-6-7-16(25(28)29)15(10-14)19(20,21)22/h2-7,10,27H,8-9H2,1H3,(H,24,26)
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| InChIKey |
MBCNDSMLFINWKN-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