Molecule ID: mol8540

SMILES: CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O

InChI: InChI=1S/C12H17N5O5/c1-7(18)14-4-10(19)15-5-11(20)17-9(12(21)22)2-8-3-13-6-16-8/h3,6,9H,2,4-5H2,1H3,(H,13,16)(H,14,18)(H,15,19)(H,17,20)(H,21,22)/t9-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.08 IUPAC digitized pKa 2 » 1
7.18 IUPAC digitized pKa 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization