Molecule ID: mol20228

SMILES: COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C

InChI: InChI=1S/C22H22F2N4O5S/c1-11-12(3-4-13(23)17(11)24)18-16(22(31)32-2)14(26-19(27-18)20-25-5-8-34-20)9-28-6-7-33-10-15(28)21(29)30/h3-5,8,15,18H,6-7,9-10H2,1-2H3,(H,26,27)(H,29,30)/t15-,18-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.70 Baltruschat ChEMBL 0 » -1
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Charge States and Microspecies Visualization