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Ro 31-0052 ,Ro-31-0052 ,1-Piperidineethanol, 3-hydroxy-alpha-((2-nitro

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摘 要:Ro 31-0052 ,Ro-31-0052 ,1-Piperidineethanol, 3-hydroxy-alpha-((2-nitro-1H-imidazol-1-yl)methyl)-,82381-67-7, 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-3-ol,Canonical SMILES: C1CC(CN(C1)CC(CN2C=CN=C2[N+](=O)[O-])O)O,InChI: InChI=1/C11H18N4
[Synonyms]
Ro 31-0052
Ro-31-0052
1-Piperidineethanol, 3-hydroxy-alpha-((2-nitro-1H-imidazol-1-yl)methyl)-
82381-67-7

[Structure]
Ro 31-0052 ,Ro-31-0052 ,1-Piperidineethanol, 3-hydroxy-alpha-((2-nitro

[ Properties Computed from Structure]
Molecular Weight270.28502 [g/mol]
Molecular FormulaC11H18N4O4
XLogP-0.7
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count4
Exact Mass270.132805
MonoIsotopic Mass270.132805
Topological Polar Surface Area105
Heavy Atom Count19
Formal Charge0
Complexity312
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-3-ol
Canonical SMILES: C1CC(CN(C1)CC(CN2C=CN=C2[N+](=O)[O-])O)O
InChI: InChI=1/C11H18N4O4/c16-9-2-1-4-13(6-9)7-10(17)8-14-5-3-12-11(14)15(18)
19/h3,5,9-10,16-17H,1-2,4,6-8H2

 
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