Molecule ID: mol17905

SMILES: COCCN[C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1

InChI: InChI=1S/C21H27N5O2/c1-28-13-12-22-14-6-8-15(9-7-14)24-18-10-11-23-21(27)19(18)20-25-16-4-2-3-5-17(16)26-20/h2-5,10-11,14-15,22H,6-9,12-13H2,1H3,(H,25,26)(H2,23,24,27)/t14-,15+

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
9.20 Baltruschat ChEMBL 2 » 1
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Charge States and Microspecies Visualization