2-Benzothiazolamine,7-nitro- (89793-81-7)

The 2-Amino-7-nitrobenzothiazole, with the cas registry number 89793-81-7, has the systematic name of 7-nitro-1,3-benzothiazol-2-amine. It belongs to the product category of Benzothiazole. And the molecular formula of the chemical is C₇H₅N₃O₂S. 

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.62; (4)ACD/LogD (pH 7.4): 1.62; (5)ACD/BCF (pH 5.5): 10.06; (6)ACD/BCF (pH 7.4): 10.06; (7)ACD/KOC (pH 5.5): 181.62; (8)ACD/KOC (pH 7.4): 181.68; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 90.19 Å²; (13)Index of Refraction: 1.797; (14)Molar Refractivity: 51.35 cm³; (15)Molar Volume: 120.3 cm³; (16)Polarizability: 20.35×10^-24cm³; (17)Surface Tension: 89 dyne/cm; (18)Density: 1.621 g/cm³; (19)Flash Point: 202.8 °C; (20)Enthalpy of Vaporization: 66.42 kJ/mol; (21)Boiling Point: 411.7 °C at 760 mmHg; (22)Vapour Pressure: 5.48E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-][N+](=O)c1cccc2nc(sc12)N
(2)InChI: InChI=1/C7H5N3O2S/c8-7-9-4-2-1-3-5(10(11)12)6(4)13-7/h1-3H,(H2,8,9)
(3)InChIKey: JMRCAIHFSHXPPH-UHFFFAOYAU