61478 1 2 3 4 5 6 7 8 9 35 35 20 8 8 8 8 8 8 3 2 4 -1 5 -1 1 1 1 2 2 2 4 6 7 5 8 9 1 2 2 1 2 2 1 5 255 1 2 3 4 5 6 7 8 9 2.866 6.3301 4.5981 3.732 5.4641 2 2.866 7.1962 6.3301 0.25 0.25 0.25 0.75 0.75 0.75 -0.75 0.75 -0.75 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 36.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 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 00000371000038000018080000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dibromate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dibromate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dibromate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dibromate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dibromate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2BrHO3.Ca/c2*2-1(3)4;/h2*(H,2,3,4);/q;;+2/p-2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 GROPHIUSZODNGU-UHFFFAOYSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 295.766706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 Br2CaO6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 295.8824 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 [O-]Br(=O)=O.[O-]Br(=O)=O.[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 [O-]Br(=O)=O.[O-]Br(=O)=O.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 114 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 293.768753 9 0 0 0 0 0 0 0 3 1