24454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 20 15 15 8 8 8 8 8 8 8 8 1 1 1 1 1 2 8 -1 9 -1 2 2 2 2 3 3 3 3 4 5 6 7 4 5 8 10 6 7 9 11 12 13 14 15 1 1 1 2 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 5.135 3.403 6.8671 2.5369 2.903 7.7331 7.3671 4.269 6.001 3.903 6.3671 2 3.213 8.27 7.0571 -0.2685 -0.2685 -0.2685 -0.7685 0.5976 -0.7685 0.5976 0.2315 0.2315 -1.1345 -1.1345 -0.4585 1.1345 -0.4585 1.1345 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 49.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 4 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 0000037180003C030000080000000000000000000000000000000000000000000000000000000000000008200000000000000000000000100040000000800000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dihydrogen phosphate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dihydrogen phosphate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dihydrogen phosphate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dihydrogen phosphate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;dihydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-2 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 YYRMJZQKEFZXMX-UHFFFAOYSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 233.900731 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 CaH4O8P2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 234.052484 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 OP(=O)(O)[O-].OP(=O)(O)[O-].[Ca+2] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 OP(=O)(O)[O-].OP(=O)(O)[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 161 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 233.900731 11 0 0 0 0 0 0 0 3 1