Propanoic acid,2-[4-[2-[(3,5-dimethylphenyl)amino]-2-oxoethyl]phenoxy]-2-methyl-, sodium salt(1:1) (170787-99-2)

The Efaproxiral sodium with cas registry number of 170787-99-2, is also called RSR 13 sodium ; Sodium 2-(4-{2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}phenoxy)-2-methylpropanoate .

Physical properties of Efaproxiral sodium :(1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.1; (4)ACD/LogD (pH 7.4): -0.26; (5)ACD/BCF (pH 5.5): 1.17; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.97; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 66.84 Å²; (13)Enthalpy of Vaporization: 87.93 kJ/mol; (14)Vapour Pressure: 3.93E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure: (1)SMILES:[Na+].[O-]C(=O)C(Oc1ccc(cc1)CC(=O)Nc2cc(cc(c2)C)C)(C)C; (2)InChI:InChI=1/C20H23NO4.Na/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24;/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24);/q;+1/p-1; (3)InChIKey:SWDPIHPGORBMFR-REWHXWOFAB; (4)Std. InChI:InChI=1S/C20H23NO4.Na/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24;/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24);/q;+1/p-1; (5)Std. InChIKey:SWDPIHPGORBMFR-UHFFFAOYSA-M.