68201 1 2 3 4 5 6 7 56 8 8 8 8 6 6 1 2 2 -1 3 -1 2 3 4 5 6 6 7 6 7 7 1 1 2 2 1 1 5 255 1 2 3 4 5 6 7 2 2.809 2.309 4.5691 3.8968 3.618 3.309 -0.5861 -1.1739 0.3649 -0.8952 1.1739 -0.5861 0.3649 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 4 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 0000037100403800000000000000040000000000000000000000000000000000000000000000000A000000000000000080000008000000000800009008020000000000000000004000000100000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 barium(2+);oxalate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 barium(2+);oxalate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 barium(2+);oxalate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 barium(2+);ethanedioate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 barium(2+);oxalate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C2H2O4.Ba/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 GXUARMXARIJAFV-UHFFFAOYSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 225.884906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C2BaO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 225.346 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(=O)(C(=O)[O-])[O-].[Ba+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(=O)(C(=O)[O-])[O-].[Ba+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 80.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 225.884906 7 0 0 0 0 0 0 0 2 1