Molecule ID: mol2641

SMILES: COc1ccc2nccc(NC(=O)[C@@H]3CC[C@H](N(C)Cc4ccc5c(c4)OCCO5)CN3C)c2n1

InChI: InChI=1S/C26H31N5O4/c1-30(15-17-4-8-22-23(14-17)35-13-12-34-22)18-5-7-21(31(2)16-18)26(32)28-20-10-11-27-19-6-9-24(33-3)29-25(19)20/h4,6,8-11,14,18,21H,5,7,12-13,15-16H2,1-3H3,(H,27,28,32)/t18-,21-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.69 Manchester 3 » 2
8.07 Manchester 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization