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. 2010 Jan 6;15(1):198–214. doi: 10.3390/molecules15010198

Table 5.

Calculated molecular descriptors derived from B3LYP/6-31g(d) as correlated with the vasorelaxant ED50.

Compound Dipole moment (Debye) IP (eV) HOMO-LUMO gap (eV) ED50 (M)
6 2.4098 0.2184 0.1605 2.13×10-8
7 3.6920 0.2265 0.1837 1.25×10-7
8 4.8092 0.2285 0.1669 2.44×10-7
ACh 13.1100 0.3976 0.2800 4.72×10-7
Correlation with ED50 0.9594 0.9038 0.8879