Molecule ID: mol30013

SMILES: OC[C@H]1OC(On2cnc3ncnc(NCc4ccccc4)c32)[C@H](O)[C@@H](O)[C@@H]1O

InChI: InChI=1S/C18H21N5O6/c24-7-11-13(25)14(26)15(27)18(28-11)29-23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18?/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.90 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization