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NSC57203 1H-imidazole; 3-methyl-5-nitroimidazole-4-carboxylic acid,Can

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摘 要:NSC57203 1H-imidazole; 3-methyl-5-nitroimidazole-4-carboxylic acid,Canonical SMILES: CN1C=NC(=C1C(=O)O)[N+](=O)[O-].C1=CN=CN1,InChI: InChI=1/C5H5N3O4.C3H4N2/c1-7-2-6-4(8(11)12)3(7)5(9)10;1-2-5-3-4-1/h2H,,1H3,(H,9,10);1-3H,(H,4,5)/f/h9H;4H,Molecular W
[Synonyms]
NSC57203
[Structure]
NSC57203 1H-imidazole; 3-methyl-5-nitroimidazole-4-carboxylic acid,Can

[ Properties Computed from Structure]
Molecular Weight239.18816 [g/mol]
Molecular FormulaC8H9N5O4
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count1
Exact Mass239.065454
MonoIsotopic Mass239.065454
Topological Polar Surface Area127
Heavy Atom Count17
Formal Charge0
Complexity241
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: 1H-imidazole; 3-methyl-5-nitroimidazole-4-carboxylic acid
Canonical SMILES: CN1C=NC(=C1C(=O)O)[N+](=O)[O-].C1=CN=CN1
InChI: InChI=1/C5H5N3O4.C3H4N2/c1-7-2-6-4(8(11)12)3(7)5(9)10;1-2-5-3-4-1/h2H,
1H3,(H,9,10);1-3H,(H,4,5)/f/h9H;4H

 
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