Molecule ID: mol16973

SMILES: C[C@@H]1[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C(=O)N1[C@@H](C)CO

InChI: InChI=1S/C34H36N4O5/c1-23(22-39)38-24(2)31(21-37(3)20-25-12-14-28(15-13-25)42-27-8-5-4-6-9-27)43-32-29(34(38)41)10-7-11-30(32)36-33(40)26-16-18-35-19-17-26/h4-19,23-24,31,39H,20-22H2,1-3H3,(H,36,40)/t23-,24+,31+/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.77 OCHEM 2 » 1
2.77 Baltruschat ChEMBL 2 » 1
6.18 OCHEM 1 » 0
6.18 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization