Molecule ID: mol89

SMILES: COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341

InChI: InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/t10-,11+,12-,16-,17-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
9.10 IUPAC digitized pKa 1 » 0
9.23 OCHEM 1 » 0
9.23 OCHEM 1 » 0
9.23 OCHEM 1 » 0
9.23 Baltruschat ChEMBL 1 » 0
9.23 Settimo 1 » 0
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Charge States and Microspecies Visualization