Molecule ID: mol121

SMILES: CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C

InChI: InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.38 AttenGpKa training set 1 » 0
10.10 Baltruschat ChEMBL 1 » 0
10.20 QSARToolbox 1 » 0
10.20 Datawarrior 1 » 0
10.20 OCHEM 1 » 0
10.32 OCHEM 1 » 0
10.32 Settimo 1 » 0
10.40 OCHEM 1 » 0
10.40 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization