Molecule ID: mol8536

SMILES: NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1

InChI: InChI=1S/C21H26N6O5/c22-18(28)11-24-19(29)16(9-15-10-23-13-25-15)26-20(30)17-7-4-8-27(17)21(31)32-12-14-5-2-1-3-6-14/h1-3,5-6,10,13,16-17H,4,7-9,11-12H2,(H2,22,28)(H,23,25)(H,24,29)(H,26,30)/t16-,17-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
6.42 IUPAC digitized pKa 1 » 0
6.42 AttenGpKa training set 1 » 0
6.42 QSARToolbox 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization