Dibenzo[b,f]thiepin-2-aceticacid, 10,11-dihydro-a-methyl-10-oxo- (74711-43-6)

The Zaltoprofen, with its CAS registry number 74711-43-6, has the IUPAC name of 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid. And it has the systematic name of 10,11-Dihydro-alpha-methyl-10-oxodibenzo(b,f)thiepin-2-acetic acid. As to its usage, it is usually applied as the drug or the therapeutic agent which has the reproductive effect.

The characteristics of this chemical are as below: (1)ACD/LogP: 3.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 17.95; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 116.53; (8)ACD/KOC (pH 7.4): 1.96; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 68.67; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 82.44 cm³; (15)Molar Volume: 224.4 cm³; (16)Polarizability: 32.68×10^-24 cm³; (17)Surface Tension: 58.4 dyne/cm; (18)Density: 1.329 g/cm³; (19)Flash Point: 256.5 °C; (20)Enthalpy of Vaporization: 81 kJ/mol; (21)Boiling Point: 500.5 °C at 760 mmHg; (22)Vapour Pressure: 7.72E-11 mmHg at 25°C; (23)Exact Mass: 298.066365; (24)MonoIsotopic Mass: 298.066365; (25)Topological Polar Surface Area: 79.7; (26)Heavy Atom Count: 21; (27)Complexity: 422.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O
(2)InChI: InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-
16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
(3)InChIKey: MUXFZBHBYYYLTH-UHFFFAOYSA-N 

Below are the toxicity information of this chemical: