Molecule ID: mol21521

SMILES: C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@@H](NC(=O)CCn1nn[nH]c1=S)c1ccccc1

InChI: InChI=1S/C35H42N8O4S/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(46)47-31-24-14-21-13-22(16-24)17-25(31)15-21)32(45)37-20-29(23-7-3-2-4-8-23)38-30(44)11-12-43-33(48)40-41-42-43/h2-10,19,21-22,24-25,29,31,36H,11-18,20H2,1H3,(H,37,45)(H,38,44)(H,39,46)(H,40,42,48)/t21?,22?,24?,25?,29-,31?,35+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
4.30 OCHEM 0 » -1
4.30 Baltruschat ChEMBL 0 » -1
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Charge States and Microspecies Visualization