5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid,3-[[(aminocarbonyl)oxy]methyl]-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-,(6R,7S)- (35607-66-0)

The Cefoxitin, with the CAS registry number 35607-66-0, has the IUPAC name of (6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

The characteristics of this chemical are as follows: (1)ACD/LogP: 0.63; (2)# of Rule of 5 Violations: 1 ; (3)#H bond acceptors: 10; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 201.8; (7)Index of Refraction: 1.692; (8)Molar Refractivity: 100.47 cm³; (9)Molar Volume: 262.1 cm³; (10)Polarizability: 39.83 ×10^-24 cm³; (11)Surface Tension: 86.7 dyne/cm; (12)Density: 1.63 g/cm³; (13)Flash Point: 463.9 °C; (14)Enthalpy of Vaporization: 128.44 kJ/mol; (15)Boiling Point: 843.4 °C at 760 mmHg; (16)Vapour Pressure: 3.24E-30 mmHg at 25°C; (17)Exact Mass: 427.050791; (18)MonoIsotopic Mass: 427.050791; (19)Topological Polar Surface Area: 202; (20)Heavy Atom Count: 28; (21)Complexity: 744.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3
(2)Isomeric SMILES: CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3
(3)InChI: InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
(4)InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-N 

Below are the toxicity information of this chemical: