Molecule ID: mol29875

SMILES: CC(=O)OC1C=CC2[C@H]3Cc4ccc(O)c5c4C2(CCN3C)C1O5

InChI: InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12?,13-,15?,18?,19?/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization