2-Benzothiazoleaceticacid (29182-45-4)

The 2-Benzothiazoleacetic acid with cas registry number of 29182-45-4, belongs to the following product categories: (1)BENZOTHIAZOLE; (2)Thiazole; (3)Carboxylic Acids; (4)Thiazoles, Isothiazoles & Benzothiazoles. It has the systematic name of 2-(1,3-benzothiazol-2-yl)acetic acid.

Physical properties about this chemical are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 78.43 Å²; (11)Index of Refraction: 1.7; (12)Molar Refractivity: 51.685 cm³; (13)Molar Volume: 133.695 cm³; (14)Polarizability: 20.489×10^-24cm³; (15)Surface Tension: 70.065 dyne/cm; (16)Enthalpy of Vaporization: 66.357 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: c1ccc2c(c1)nc(s2)CC(=O)O;
(2)InChI: InChI=1/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12);
(3)InChIKey: ZOAYQTSFMDZTQA-UHFFFAOYAB;
(4)Std. InChI: InChI=1S/C9H7NO2S/c11-9(12)5-8-10-6-3-1-2-4-7(6)13-8/h1-4H,5H2,(H,11,12);
(5)Std. InChIKey: ZOAYQTSFMDZTQA-UHFFFAOYSA-N