19999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 20 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 -1 3 -1 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 11 10 11 9 10 12 13 8 11 14 15 16 17 18 19 20 21 1 1 2 2 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 5.4641 4.5981 6.3301 3.732 7.1962 2.866 8.0622 8.9282 2 3.732 7.1962 3.2646 2.4675 8.4607 7.6636 8.6182 9.4651 9.2382 1.69 1.4631 2.31 0.25 0.75 0.75 -0.75 -0.75 0.75 0.75 0.25 0.25 0.25 0.25 1.225 1.225 1.225 1.225 -0.2869 -0.06 0.7869 0.7869 -0.06 -0.2869 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 34.6 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 00000371C0603800000008000000000000000000000000000000000000000000000000000000001A000000000008008080000208000000000800009008000000000000000000010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;propanoate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;propanoate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;propanoate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;propanoate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;propionate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 BCZXFFBUYPCTSJ-UHFFFAOYSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 186.0205 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C6H10CaO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 186.2192 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CCC(=O)[O-].CCC(=O)[O-].[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 CCC(=O)[O-].CCC(=O)[O-].[Ca+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 2012.11.26 186.0205 11 0 0 0 0 0 0 0 3 1