21977148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 80 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 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 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 18 18 19 19 20 20 21 21 22 23 16 17 16 17 8 10 16 24 9 11 17 25 12 14 13 15 26 27 28 29 30 31 18 32 19 33 20 34 21 35 22 36 23 37 22 38 23 39 40 41 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 6 8 10 16 24 3 1 7 9 11 17 25 3 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 4.5981 4.5981 3.732 6.3301 4.5981 5.4641 2.866 6.3301 2.866 4.5981 2 6.3301 3.732 7.1962 2 5.4641 3.732 7.1962 3.732 8.0622 2 8.0622 2.866 5.4641 2.866 4.9081 4.0611 4.2881 2.31 1.4631 1.69 5.7932 4.269 7.1962 1.4631 7.1962 4.269 8.5991 1.4631 8.5991 2.866 0.25 1.25 -0.25 1.25 -1.75 2.75 -1.75 3.25 -2.75 3.25 -1.25 4.25 -3.25 2.75 -3.25 1.75 -1.25 4.75 -4.25 3.25 -4.25 4.25 -4.75 3.37 -1.13 3.7869 3.56 2.7131 -0.7131 -0.94 -1.7869 4.56 -2.94 2.13 -2.94 5.37 -4.56 2.94 -4.56 4.56 -5.37 3 3 8 8 8 8 8 8 8 8 8 8 8 8 6 7 8 8 9 9 12 13 14 15 18 19 20 21 10 11 12 14 13 15 18 19 20 21 22 23 22 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000100000000000000000000306000000000000000014000001A00000000000D00809800320880000000880220D2080002000020000008880100008808203280151080200024C00108880788C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 mercuric;2-phenylpropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 mercury(2+);2-phenylpropanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 mercury(2+);2-phenylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 mercury(2+);2-phenylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 mercury(2+);2-phenylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 mercuric;2-phenylpropionate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C9H10O2.Hg/c2*1-7(9(10)11)8-5-3-2-4-6-8;/h2*2-7H,1H3,(H,10,11);/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HKTVYHRWIUGYDR-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.091153 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H18HgO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)C(=O)[O-].CC(C1=CC=CC=C1)C(=O)[O-].[Hg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)C(=O)[O-].CC(C1=CC=CC=C1)C(=O)[O-].[Hg+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.091153 23 2 0 2 0 0 0 0 3 -1