General Information of the Compound
| Compound ID |
CP0957648
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| Compound Name |
sodium (E)-3-((4-carboxy-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)pyridin-2-yl)diazenyl)-7-nitronaphthalene-1,5-disulfonate
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| Formula |
C18H11N4Na4O15PS2
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| Molecular Weight |
710.367
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| Canonical SMILES |
Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C(=O)O)c1O.[Na+].[Na+].[Na+].[Na+]
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| InChI |
InChI=1S/C18H15N4O15PS2.4Na/c1-7-16(23)15(18(24)25)12(6-37-38(28,29)30)17(19-7)21-20-8-2-10-11(13(3-8)39(31,32)33)4-9(22(26)27)5-14(10)40(34,35)36;;;;/h2-5,23H,6H2,1H3,(H,24,25)(H2,28,29,30)(H,31,32,33)(H,34,35,36);;;;/q;4*+1/p-4/b21-20+;;;;
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| InChIKey |
YFLXPHQLLOYFCP-MKMLRUMESA-J
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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