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Mercaptomerine ,Thiomerin ,MERCAPTOMERIN ,Mercaptomerine [INN-French],

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摘 要:Mercaptomerine ,Thiomerin ,MERCAPTOMERIN ,Mercaptomerine [INN-French],Mercaptomerinum [INN-Latin],Mercaptomerin [INN:BAN],Mercaptomerina [INN-Spanish],HSDB 3356,Acetic acid, mercapto-, mercury complex,LS-89695, [3-[(3-carboxylato-2,2,,3-trimethylcycl
[Synonyms]
Mercaptomerine
Thiomerin
MERCAPTOMERIN
Mercaptomerine [INN-French]
Mercaptomerinum [INN-Latin]
Mercaptomerin [INN:BAN]
Mercaptomerina [INN-Spanish]
HSDB 3356
Acetic acid, mercapto-, mercury complex
LS-89695

[Structure]
Mercaptomerine ,Thiomerin ,MERCAPTOMERIN ,Mercaptomerine [INN-French],

[ Properties Computed from Structure]
Molecular Weight562.04368 [g/mol]
Molecular FormulaC16H27HgNO6S
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count5
Tautomer Count2
Exact Mass563.126534
MonoIsotopic Mass563.126534
Topological Polar Surface Area119
Heavy Atom Count25
Formal Charge0
Complexity417
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count3
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count4

[ Descriptors Computed from Structure]
IUPAC Name: [3-[(3-carboxylato-2,2,
3-trimethylcyclopentanecarbonyl)amino]-2-methoxypropyl]mercury; hydron;
2-sulfidoacetate
Canonical SMILES: [H+].[H+].CC1(C(CCC1(C)C(=O)[O-])C(=O)NCC(C[Hg+])OC)C.C(C(=O)[O-])[S-]
InChI: InChI=1/C14H24NO4.C2H4O2S.Hg/c1-9(19-5)8-15-11(16)10-6-7-14(4,
12(17)18)13(10,2)3;3-2(4)1-5;/h9-10H,1,6-8H2,2-5H3,(H,15,16)(H,17,
18);5H,1H2,(H,3,
4);/q;;+1/p-1/fC14H23NO4.C2H2O2S.Hg.2H/h15H;5h;;;/q-1;-2;m;2*+1/
rC14H24HgNO4.C2H4O2S/c1-13(2)10(5-6-14(13,
3)12(18)19)11(17)16-8-9(7-15)20-4;3-2(4)1-5/h9-10H,5-8H2,1-4H3,(H,16,
17)(H,18,19);5H,1H2,(H,3,
4)/q+1;/p-1/fC14H23HgNO4.C2H2O2S.2H/h16H;5h;;/q;-2;2*+1

 
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