Molecule ID: mol20122

SMILES: OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O

InChI: InChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14-,15-,18-/m1/s1

Experimental Macro pKa Values

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