Molecule ID: mol17402

SMILES: CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@H]3F)c2cn1

InChI: InChI=1S/C25H29FN6O3/c1-3-28-24(33)32-23-11-19-18(16-6-9-29-15(2)10-16)5-4-17(20(19)12-30-23)14-35-25(34)31-22-7-8-27-13-21(22)26/h4-6,9-12,21-22,27H,3,7-8,13-14H2,1-2H3,(H,31,34)(H2,28,30,32,33)/t21-,22-/m1/s1

Experimental Macro pKa Values

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