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. 2022 Jul 13;12(8):170. doi: 10.1007/s13205-022-03236-w

Table 1.

“Molinspiration cheminformatics” software predicted molecular properties of the titled compounds 3(a-j)

Compound code miLogP TPSA n-atoms MW n-ON n-OHNH n-violation n-rotb Volume
3a 2.24 87.14 18 244.25 6 3 0 4 215.51
3b 2.61 87.14 19 258.28 6 3 0 5 232.31
3c 3.12 87.14 20 272.31 6 3 0 6 249.11
3d 3.68 87.14 21 286.33 6 3 0 7 265.91
3e 1.78 90.38 22 299.33 7 3 0 4 268.10
3f 2.37 81.59 23 313.36 7 2 0 4 285.04
3g 2.75 81.59 28 327.39 7 2 0 5 301.84
3h 4.07 81.59 28 375.43 7 2 0 5 339.88
3i 2.33 87.58 22 300.32 7 2 0 4 264.68
3j 3.39 78.35 22 298.35 6 2 0 4 272.49

milogP logarithm of partition coefficient of compound between n‐octanol and water; MW molecular weight; n-atoms number of atoms; n‐ON number of hydrogen bond acceptors; n‐OHNH number of hydrogen bonds donors; n-rotb number of rotatable bonds; n-violations number of violations; TPSA topological polar surface area