Molecule ID: mol37828

SMILES: CN1CCN([C@H]2C[C@@H]3[C@H](C2)[C@]3(CN)N2CCN([C@]3(CN)[C@@H]4C[C@H](N5CCN(C)CC5)C[C@@H]43)CC2)CC1

InChI: InChI=1S/C28H52N8/c1-31-3-7-33(8-4-31)21-15-23-24(16-21)27(23,19-29)35-11-13-36(14-12-35)28(20-30)25-17-22(18-26(25)28)34-9-5-32(2)6-10-34/h21-26H,3-20,29-30H2,1-2H3/t21-,22-,23+,24-,25+,26-,27+,28+

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.41 QSARToolbox 5 » 4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization