24632 1 2 3 4 5 6 7 8 9 10 11 20 20 15 15 8 8 8 8 8 8 8 1 2 2 2 6 -1 7 -1 8 -1 9 -1 3 3 3 3 4 4 4 4 5 6 7 10 5 8 9 11 1 1 1 2 1 1 1 2 1 5 255 1 2 3 4 5 6 7 8 9 10 11 2 4.134 3 4.5 4 2 3 3.634 5 3 5.366 -1.616 1.616 -0.616 0.25 -0.616 -0.616 -1.616 0.75 1.116 0.384 -0.25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 124 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 7 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 00000371000038030000080000000000000000000000000000000000000000000000000000000000000000200000000000000000000000100040000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 dicalcium;phosphonato phosphate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 dicalcium;phosphonato phosphate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 dicalcium;phosphonato phosphate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 dicalcium;phosphonato phosphate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 dicalcium;phosphonato phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 JUNWLZAGQLJVLR-UHFFFAOYSA-J Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 253.837108 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 Ca2O7P2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 254.099324 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 [O-]P(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 [O-]P(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 136 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 253.837108 11 0 0 0 0 0 0 0 3 1