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:	125
	Name:	5-methoxy-N-{[(2R)-1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}-1H-1,2,3-benzotriazole-6-carboximidic acid
	Description:	IUPAC names and InChI codes were generated with InstantJChem Original name was: Alizapride
	Labels:
	CAS:	59338-93-1
	InChi Code:	InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)/t11-/m1/s1

Properties

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

Value	Source or prediction
1.79	experimental value
2.0628	Tab2.Model_17: (B)TAZ logKow (Training set)

M18.MP: Melting point [°C]

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