Molecule ID: mol17172

SMILES: COC[C@H](N)CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1

InChI: InChI=1S/C17H24N6O2/c1-10-4-11(2)22-15(5-10)23-14-6-13(8-21-16(14)17(19)24)20-7-12(18)9-25-3/h4-6,8,12,20H,7,9,18H2,1-3H3,(H2,19,24)(H,22,23)/t12-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization