Molecule ID: mol19475

SMILES: Cc1cccc2c1[C@H](Oc1cc(C(=O)N(C)C)cn3c(C)c(C)nc13)[C@@H](O)C2

InChI: InChI=1S/C22H25N3O3/c1-12-7-6-8-15-9-17(26)20(19(12)15)28-18-10-16(22(27)24(4)5)11-25-14(3)13(2)23-21(18)25/h6-8,10-11,17,20,26H,9H2,1-5H3/t17-,20+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization