Molecule ID: mol29718

SMILES: CN1CC[C@H](C(=O)O)C2c3cccc4[nH]cc(c34)C[C@H]21

InChI: InChI=1S/C16H18N2O2/c1-18-6-5-11(16(19)20)15-10-3-2-4-12-14(10)9(8-17-12)7-13(15)18/h2-4,8,11,13,15,17H,5-7H2,1H3,(H,19,20)/t11-,13+,15?/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization