The experimental 1H- and 13C-NMR isotropic chemical shifts of Belinostat were obtained from literature. The theoretical values of these data were computed with the aid of Chem 3D pro 12.0/ChemDraw ultra 12.0 software. The theoretical values were compared with the experimental values through statistical analysis. Sound agreement exists between experimental and theoretical 1H- and 13C-NMR data of the molecule (Belinostat) as the R2 values of 0.9263 and 0.9886 were obtained for 1H- and 13C-NMR, respectively. The result of the study shows that experimental inaccessible information about Belinostat may be obtained from this theoretical calculations and new predictions made with reliability.
