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. 2020 Dec 31;6(1):301–316. doi: 10.1021/acsomega.0c04595

Table 3. Physicochemical Properties of the Selected Compounds.

comp. no. fraction C sp3a no. of rotatable bonds HBAb HBDc i log Pd molar refractivity log Se TPSAf
7 0.06 4 2 0 3.17 86.29 MS 56.01
8 0.17 3 2 0 2.55 65.82 S 56.01
16 0.08 7 4 0 3.67 122.33 PS 86.72
17 0.52 20 4 0 6.57 169.95 I 86.72
18 0.30 10 4 0 4.27 121.88 PS 86.72
19 0.16 6 4 0 3.05 101.86 PS 86.72
20 0.19 9 6 0 3.45 113.55 PS 113.02
21 0.31 8 6 0 2.38 93.08 MS 113.02
22 0.04 6 4 0 3.86 125.62 PS 86.72
23 0.04 6 5 0 3.92 117.88 PS 86.72
24 0.04 6 4 0 4.19 127.94 PS 86.72
25 0.11 5 4 0 3.63 105.15 PS 86.72
26 0.11 5 5 0 3.37 97.41 PS 86.72
27 0.11 5 4 0 3.64 107.47 PS 86.72
a

The ratio of sp3 hybridized carbons over the total carbon count of the molecule.

b

Number of hydrogen bond acceptors.

c

Number of hydrogen bond donors.

d

Lipophilicity.

e

Water solubility (SILICOS-IT [I = insoluble, PS = poorly soluble, MS = moderately soluble, and S = soluble]).

f

TPSA (Å2).