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Table 2 Molecular parameters of 7-chloro-4-aminoquinoline based semicarbazones and thiosemicarbazones (6a-i), (7a-i), (8a-i), and (9a-i)

From: Synthesis and biological evaluation of some 4-aminoquinoline derivatives as potential antitubercular agents

CompoundsTPSAn-rotbnONnOHNHmiLogpMW
Rule of 5≤ 10≤ 5≤ 5≤ 500
6a75.337547.101472
6b84.5678646.71488
6c93.8019746.299518
6d103.03510846.284548
6e75.3337547.331492
6f75.3337546.817475
6 g75.3337547.462536
6 h121.1578846.612502
6i95.5617656.174473
7a92.4046646.561455
7b101.6387746.169471
7c110.8728845.759501
7d120.1069945.743532
7e92.4046646.79476
7f92.4046646.276459
7 g92.4046646.921520
7 h138.2287946.071486
7i112.6326755.633457
8a75.3337547.077472
8b84.5678646.686488
8c93.8019746.275518
8d103.03510846.26548
8e75.3337547.307492
8f75.3337546.793475
8 g75.3337547.438536
8 h121.1578846.588502
8i95.5617656.15473
9a92.4046646.537455
9b101.6387746.145471
9c110.8728845.735501
9d120.1069945.719532
9e92.4046646.766476
9f92.4046646.252459
9 g92.4046646.897520
9 h138.2287946.047486
9i112.6326755.609457
INH68.013143− 0.969137
Pyra68.878142− 0.711123
Cipro74.569362− 0.701331
  1. TPSA topological polar surface area, n-rotb number of rotatable bonds, nON number of hydrogen bond acceptors, nOHNH number of hydrogen bond donors, miLogP logarithm of compound partition coefficient between n-octanol and water, MW molecular weight, INH isoniazid, Pyra pyrazinamide, Cipro ciprofloxacin