10791 1 2 3 4 5 6 7 8 9 10 11 12 11 11 11 8 8 8 8 8 8 6 6 1 1 1 2 1 3 1 5 -1 7 -1 8 -1 4 4 5 6 7 8 9 10 12 10 10 11 11 11 1 1 1 2 1 1 2 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 0.1645 3.4641 0 2.7626 1.0306 1.8966 2.5981 0.866 1.732 1.8966 1.732 3.2996 1 4.5 4.5 1.5 1.5 0 5 5 3.5 1 4.5 1.19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 43.5 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 1 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 00000371004038300000000000000000000000000000000000000000000000000000000000000002000008000000000000000008000002000800000008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 trisodium;hydrogen carbonate;carbonate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 trisodium;hydrogen carbonate;carbonate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 trisodium;hydrogen carbonate;carbonate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 trisodium;hydrogen carbonate;carbonate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 trisodium;bicarbonate;carbonate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2CH2O3.3Na/c2*2-1(3)4;;;/h2*(H2,2,3,4);;;/q;;3*+1/p-3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 WCTAGTRAWPDFQO-UHFFFAOYSA-K Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 189.946621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C2HNa3O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 189.995048 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 C(=O)(O)[O-].C(=O)([O-])[O-].[Na+].[Na+].[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C(=O)(O)[O-].C(=O)([O-])[O-].[Na+].[Na+].[Na+] 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 2012.11.26 189.946621 11 0 0 0 0 0 0 0 5 1