Molecule ID: mol37433

SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1

InChI: InChI=1S/C25H34N10O5/c1-25(2,3)40-24(39)35-10-4-5-17(35)23(38)33-16(11-15-12-26-14-32-15)22(37)31-13-18(36)34-19(20-27-6-7-28-20)21-29-8-9-30-21/h6-9,12,14,16-17,19H,4-5,10-11,13H2,1-3H3,(H,26,32)(H,27,28)(H,29,30)(H,31,37)(H,33,38)(H,34,36)/t16-,17-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.11 QSARToolbox 3 » 2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization