Molecule ID: mol17447

SMILES: O=c1ccc2c([C@@H](O)CNCCc3ccc(Nc4ccc(OCCN5CCNCC5)cc4)cc3)ccc(O)c2[nH]1

InChI: InChI=1S/C31H37N5O4/c37-28-11-9-26(27-10-12-30(39)35-31(27)28)29(38)21-33-14-13-22-1-3-23(4-2-22)34-24-5-7-25(8-6-24)40-20-19-36-17-15-32-16-18-36/h1-12,29,32-34,37-38H,13-21H2,(H,35,39)/t29-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.10 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization