Molecule ID: mol19632

SMILES: COc1ccccc1N1CCN(CCCn2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)CC1

InChI: InChI=1S/C29H33N7O3/c1-31-26-25(27(37)32(2)29(31)38)36-20-23(21-10-5-4-6-11-21)35(28(36)30-26)15-9-14-33-16-18-34(19-17-33)22-12-7-8-13-24(22)39-3/h4-8,10-13,20H,9,14-19H2,1-3H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization