26580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 26 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 -1 3 -1 4 -1 5 -1 6 -1 7 -1 14 1 15 1 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 14 15 15 15 15 16 16 16 16 17 19 21 17 18 19 20 21 22 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 18 20 22 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 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 22 23 24 25 26 27 28 29 30 31 32 33 34 6.3301 7.1391 5.5211 6.3301 4.5981 0 2.5981 7.4179 5.2423 4.5981 6.3301 0.866 1.732 6.008 6.008 9.9548 6.8301 5.8301 5.4641 5.4641 0.866 1.732 6.5449 5.4711 5.698 6.318 6.5449 5.4711 5.698 6.318 10.4918 9.4179 9.6448 10.2648 3 3.5878 3.5878 2 0 5.9978 5.4978 5.3479 5.3479 2 0 4.4978 6.9978 7.8848 10.9587 5.7478 4.5388 4.5388 1.5 0.5 5.4978 5.9978 8.1948 7.5748 8.4217 7.3479 11.2687 10.6487 11.4956 10.4217 6.0578 5.4378 6.2847 5.2109 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 60.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0633C00000000200000000000000000000000000000000000000000000000000000000A001000000000000080000008000000000800009008020000000000000000004000000100000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 triammonium;ferric;oxalate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 triammonium;iron(3+);oxalate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 triazanium;iron(3+);oxalate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 triazanium;ethanedioate;iron(3+) IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 triammonium;ferric;oxalate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/3C2H2O4.Fe.3H3N/c3*3-1(4)2(5)6;;;;/h3*(H,3,4)(H,5,6);;3*1H3/q;;;+3;;;/p-3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 UEUDBBQFZIMOQJ-UHFFFAOYSA-K Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 373.977035 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H12FeN3O12 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 374.01738 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[NH4+].[Fe+3] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].C(=O)(C(=O)[O-])[O-].[NH4+].[NH4+].[NH4+].[Fe+3] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 244 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 373.977035 22 0 0 0 0 0 0 0 7 1