Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

	ID:	124
	Name:	4-bromo-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0²,⁶]trideca-2(6),4,7,10,12-pentaene
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Brotizolam
	Labels:
	CAS:	57801-81-7
	InChi Code:	InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3

Properties

M17.logKow: The octanol-water partition coefficient as log(Kow)

Value	Source or prediction
2.79	experimental value
3.9726	Tab2.Model_17: (B)TAZ logKow (Training set)

M18.MP: Melting point [°C]

Value	Source or prediction
213	experimental value
213.951	Tab2.Model_18: (B)TAZ melting point (Training set)