16212978 1 2 3 4 5 6 7 20 8 8 8 8 6 6 1 2 2 -1 3 -1 1 1 2 3 4 5 6 2 3 6 7 6 7 7 7 7 1 1 2 2 1 1 5 255 1 2 3 4 5 6 7 4.5691 3.7601 4.2601 2 2.6723 2.9511 3.2601 -0.5861 -1.1739 0.3649 -0.8952 1.1739 -0.5861 0.3649 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 75.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037100403800000008000000000000000000000120000000000000000000000000000000000A000000000000000080000008000000000800009008020000000000000000004000000100000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;oxalate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;oxalate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;oxalate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;oxalate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;ethanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 calcium;oxalate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C2H2O4.Ca/c3-1(4)2(5)6;/h(H,3,4)(H,5,6);/q;+2/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QXDMQSPYEZFLGF-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 127.9422493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C2CaO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 128.10 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(=O)(C(=O)[O-])[O-].[Ca+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(=O)(C(=O)[O-])[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 127.9422493 7 0 0 0 0 0 0 0 2 -1