Molecule ID: mol17300

SMILES: CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)[C@H](O)[C@@H]1N

InChI: InChI=1S/C23H25ClN8O5/c1-11-5-14(37-31-11)8-35-15-4-3-13(24)6-12(15)7-27-20-17-21(29-9-28-20)32(10-30-17)23-18(33)16(25)19(36-23)22(34)26-2/h3-6,9-10,16,18-19,23,33H,7-8,25H2,1-2H3,(H,26,34)(H,27,28,29)/t16-,18+,19-,23+/m0/s1

Experimental Macro pKa Values

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