10176262 1 2 3 4 5 6 7 8 9 10 11 20 8 8 8 8 8 8 6 6 1 1 1 2 4 -1 5 -1 2 2 3 3 4 5 6 7 8 10 9 11 8 9 8 9 1 1 1 1 1 1 2 2 1 5 255 1 2 3 4 5 6 7 8 9 10 11 5.135 2.5369 7.7331 4.269 6.001 3.403 6.8671 3.403 6.8671 2 8.27 0.25 0.75 0.75 0.75 0.75 -0.75 -0.75 0.25 0.25 0.44 0.44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371004038000000080000000000000000000000000000000000000000000000000000000002000008000000000000000008000002000800000008000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;hydrogen carbonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;hydrogen carbonate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;hydrogen carbonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;hydrogen carbonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;hydrogen carbonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;dibicarbonate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2CH2O3.Ca/c2*2-1(3)4;/h2*(H2,2,3,4);/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NKWPZUCBCARRDP-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.9477286 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C2H2CaO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 162.11 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)(O)[O-].C(=O)(O)[O-].[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(=O)(O)[O-].C(=O)(O)[O-].[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 161.9477286 9 0 0 0 0 0 0 0 3 -1