Bromfenac sodium

The Bromfenac, with the CAS registry number 91714-94-2, is also known as [2-Amino-3-(p-bromobenzoyl)phenyl]acetic acid. It belongs to the product category of Miscellaneous. This chemical's molecular formula is C₁₅H₁₂BrNO₃ and molecular weight is 334.16. What's more, its systematic name is [2-Amino-3-(4-bromobenzoyl)phenyl]acetic acid. Its classification codes are: (1)Analgesics; (2)Analgesics, Non-Narcotic; (3)Anti-Inflammatory Agents; (4)Anti-Inflammatory Agents, Non-Steroidal; (5)Antirheumatic Agents; (6)Peripheral Nervous System Agents; (7)Sensory System Agents. Its sodium salt is the active cpd.

Physical properties of Bromfenac are: (1)ACD/LogP: 2.024; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.74; (4)ACD/LogD (pH 7.4): -1.04; (5)ACD/BCF (pH 5.5): 1.06; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 15.72; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 80.39 Å²; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 79.086 cm³; (15)Molar Volume: 213.456 cm³; (16)Polarizability: 31.352×10^-24cm³; (17)Surface Tension: 63.1 dyne/cm; (18)Density: 1.565 g/cm³; (19)Flash Point: 293.823 °C; (20)Enthalpy of Vaporization: 88.932 kJ/mol; (21)Boiling Point: 562.224 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(Br)cc1)c2cccc(c2N)CC(=O)O
(2)Std. InChI: InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
(3)Std. InChIKey: ZBPLOVFIXSTCRZ-UHFFFAOYSA-N