Molecule ID: mol21675

SMILES: O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C#Cc1c2ccccc2c(C#Cc2ccc(NC3CCCCC3)cc2)c2ccccc12

InChI: InChI=1S/C39H35N3O5/c43-24-36-35(44)22-37(47-36)42-23-26(38(45)41-39(42)46)17-21-34-31-12-6-4-10-29(31)33(30-11-5-7-13-32(30)34)20-16-25-14-18-28(19-15-25)40-27-8-2-1-3-9-27/h4-7,10-15,18-19,23,27,35-37,40,43-44H,1-3,8-9,22,24H2,(H,41,45,46)/t35-,36+,37+/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
3.90 OCHEM 1 » 0
3.90 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization