Molecule ID: mol8542

SMILES: O=C(CCNC(=O)OCc1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)O

InChI: InChI=1S/C17H20N4O5/c22-15(21-14(16(23)24)8-13-9-18-11-20-13)6-7-19-17(25)26-10-12-4-2-1-3-5-12/h1-5,9,11,14H,6-8,10H2,(H,18,20)(H,19,25)(H,21,22)(H,23,24)/t14-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.69 IUPAC digitized pKa 2 » 1
6.96 IUPAC digitized pKa 0 » -1
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Charge States and Microspecies Visualization