Molecule ID: mol2777

SMILES: CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2)CC1

InChI: InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.30 Novartis 1 » 0
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Charge States and Microspecies Visualization