Molecule ID: mol18542

SMILES: CC(C)CCN1C[C@@H](C)N(C(=O)Nc2cccnc2)[C@@H](C)c2ccncc21

InChI: InChI=1S/C21H29N5O/c1-15(2)8-11-25-14-16(3)26(17(4)19-7-10-23-13-20(19)25)21(27)24-18-6-5-9-22-12-18/h5-7,9-10,12-13,15-17H,8,11,14H2,1-4H3,(H,24,27)/t16-,17+/m1/s1

Experimental Macro pKa Values

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