Molecule ID: mol36932

SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)c2nc(/C=C/c3ccccc3)cn21

InChI: InChI=1S/C16H18N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-8,12-15,19-22H,9H2/b7-6+/t12-,13-,14+,15+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.77 QSARToolbox 1 » 0
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Charge States and Microspecies Visualization