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Table 1 Protons added in the complete molecular structure

From: Mat-CHN software for drug substance titrations in discovery and development

Entities (raw formula)––{Box3} and {Box5} Nb of H per molecular structure Nb of moles calculated Nb of H atoms re-calculated
Hydrogen chloride 1 0.999954722 0.999954722
Water 2 0.843357849 1.686715698
Benzene (C6H6) 6 6.48355E−06 3.89013E−05
Des-Cl impurity (C25H26N8O4) 26 0.006298725 0.163766841
Ethanol (C2H6O) 6 2.74832E−05 0.000164899
Ammonium (NH4 +) 4 0.256191268 1.024765072
Acetate (CH3COO −) 3 0.25732162 0.77196486
Pentane (C5H12) 12 5.70327E−06 6.84393E−05
Di-Cl impurity (C25H24N8O4Cl2) 24 0.007755097 0.186122325
Para-toluene sulfonate (C7H7O3S −) 7 0.012942471 0.090597299
Ethyl acetate (C4H8O2) 8 0.000215556 0.00172445
Methylene chloride (CH2Cl2) 2 6.7083E−05 0.000134166
Zinc fumarate (ZnC4H2O4) 2 0.000141119 0.000282239
Total    4.926299912