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LS-187296 (2-acetyloxy-4-hydroxy-4-oxobutyl)-trimethylazanium,Canonica

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摘 要：LS-187296 (2-acetyloxy-4-hydroxy-4-oxobutyl)-trimethylazanium,Canonical SMILES: CC(=O)OC(CC(=O)O)C[N+](C)(C)C,InChI: InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,,1-4H3/p+1/fC9H18NO4/h12H/q+1,Molecular Weight204.24352 [g/mol]Molecular
[Synonyms]
LS-187296
[Structure]
LS-187296 (2-acetyloxy-4-hydroxy-4-oxobutyl)-trimethylazanium,Canonica

[ Properties Computed from Structure]
Molecular Weight204.24352 [g/mol]
Molecular FormulaC9H18NO4+
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Exact Mass204.123583
MonoIsotopic Mass204.123583
Topological Polar Surface Area63.6
Heavy Atom Count14
Formal Charge1
Complexity219
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2-acetyloxy-4-hydroxy-4-oxobutyl)-trimethylazanium
Canonical SMILES: CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChI: InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,
1-4H3/p+1/fC9H18NO4/h12H/q+1

 
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