Molecule ID: mol29719

SMILES: CN1[C@@H]2Cc3c[nH]c4cccc(c34)C2CC[C@H]1C(=O)O

InChI: InChI=1S/C16H18N2O2/c1-18-13(16(19)20)6-5-10-11-3-2-4-12-15(11)9(8-17-12)7-14(10)18/h2-4,8,10,13-14,17H,5-7H2,1H3,(H,19,20)/t10?,13-,14+/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
8.30 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization