65426 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 11 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 1 3 -1 4 -1 5 -1 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 15 13 14 15 10 11 12 13 20 21 14 18 19 15 16 17 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 3.631 4.1788 4.631 2.9239 4.7876 6.262 2 3.4135 4.631 5.3381 3.631 5.0137 5.3381 2.9239 4.4049 5.4325 5.5366 3.0941 3.7914 5.6481 5.937 2.9243 -2.9243 2.9243 2.2172 -2.131 2.5999 0.8345 -1.0766 0.5101 1.2172 0.5101 -0.4138 2.2172 1.2172 -1.2071 -0.8709 -0.0806 0.2001 -0.0887 0.6803 1.3777 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 171 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037180623820000000040000000000000000000000000000000000000000000000000000001E00000000000000C180040008030000000800009008000000000000000000008800000200000000200000000000009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 copper;sodium;2-[bis(carboxylatomethyl)amino]acetate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 copper;sodium;2-[bis(carboxylatomethyl)amino]acetate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 copper;sodium;2-[bis(carboxylatomethyl)amino]acetate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 copper;sodium;2-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethanoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 cupric;sodium;2-[bis(carboxylatomethyl)amino]acetate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C6H9NO6.Cu.Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;/q;+2;+1/p-3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 XOOOJYYRINMSNW-UHFFFAOYSA-K Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 273.938879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H6CuNNaO6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 274.650709 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Cu+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Cu+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 124 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 273.938879 15 0 0 0 0 0 0 0 3 1