Molecule ID: mol19474

SMILES: COc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2

InChI: InChI=1S/C22H25N3O4/c1-12-13(2)25-11-15(22(27)24(3)4)10-18(21(25)23-12)29-20-16(26)9-14-7-6-8-17(28-5)19(14)20/h6-8,10-11,16,20,26H,9H2,1-5H3/t16-,20+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization