Molecule ID: mol20904

SMILES: C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1

InChI: InChI=1S/C18H26N6O2/c1-11-9-23(15-5-7-19-17(21-15)13(3)25)10-12(2)24(11)16-6-8-20-18(22-16)14(4)26/h5-8,11-14,25-26H,9-10H2,1-4H3/t11-,12+,13-,14+/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.00 Baltruschat ChEMBL 2 » 1
6.80 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization