104805 1 2 3 4 5 6 7 8 9 10 11 12 13 20 15 8 8 8 8 8 8 1 1 1 1 1 1 2 4 -1 5 -1 2 2 2 2 3 7 7 8 8 3 4 5 6 9 10 11 12 13 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 3.0739 4.0739 5.0739 3.0739 4.0739 4.0739 0.5369 4.2289 5.3839 1.0739 0 4.7658 3.6919 0 1 1 1 0 2 2 4 1.5369 2.31 2.31 4.31 4.31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 46.5 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 3 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 00000371800038020000080000000000000000000000000000000000000000000000000000000000000008200000000000000000000000100040000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;hydrogen phosphate;dihydrate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;hydrogen phosphate;dihydrate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;hydrogen phosphate;dihydrate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;hydrogen phosphate;dihydrate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;hydrogen phosphate;dihydrate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 XAAHAAMILDNBPS-UHFFFAOYSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 171.944965 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 CaH5O6P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 172.087862 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 O.O.OP(=O)([O-])[O-].[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 O.O.OP(=O)([O-])[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 85.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 171.944965 8 0 0 0 0 0 0 0 4 1