Molecule ID: mol36944

SMILES: O=C(Cn1ccnc1)N[C@H]1[C@H](O)[C@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]1[C@@H](CO)O2)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO

InChI: InChI=1S/C47H75N3O35/c51-4-12-34-20(49-19(58)3-50-2-1-48-11-50)21(59)41(72-12)80-35-13(5-52)74-43(29(67)23(35)61)82-37-15(7-54)76-45(31(69)25(37)63)84-39-17(9-56)78-47(33(71)27(39)65)85-40-18(10-57)77-46(32(70)26(40)64)83-38-16(8-55)75-44(30(68)24(38)62)81-36-14(6-53)73-42(79-34)28(66)22(36)60/h1-2,11-18,20-47,51-57,59-71H,3-10H2,(H,49,58)/t12-,13-,14-,15-,16-,17-,18-,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.90 QSARToolbox 1 » 0
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Charge States and Microspecies Visualization