Molecule ID: mol15353

SMILES: CN1C[C@H](C(=O)O)C[C@@]2(O)c3cccc4[nH]cc(c34)C[C@H]12

InChI: InChI=1S/C16H18N2O3/c1-18-8-10(15(19)20)6-16(21)11-3-2-4-12-14(11)9(7-17-12)5-13(16)18/h2-4,7,10,13,17,21H,5-6,8H2,1H3,(H,19,20)/t10-,13+,16-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.94 Datawarrior 1 » 0
9.17 Datawarrior 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization