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4-(diazonioamino)-N-[(2S)-1-(2,,5-dioxopyrrolidin-1-yl)oxy-3-(4-hydro

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摘 要: 4-(diazonioamino)-N-[(2S)-1-(2,,5-dioxopyrrolidin-1-yl)oxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,3,5,,6-tetrafluorobenzenecarboximidate,Canonical SMILES: C1CC(=O)N(C1=O)OC(=O)C(CC2=CC=C(C=C2)O)N=C(C3=C(C(=C(C(=C3F)F)N[N+]#N)F),F)[O-],Isomeric SMIL
[Synonyms]

[Structure]
 4-(diazonioamino)-N-[(2S)-1-(2,,5-dioxopyrrolidin-1-yl)oxy-3-(4-hydro

[ Properties Computed from Structure]
Molecular Weight495.340733 [g/mol]
Molecular FormulaC20H13F4N5O6
H-Bond Donor2
H-Bond Acceptor13
Rotatable Bond Count8
Tautomer Count12
Exact Mass495.080196
MonoIsotopic Mass495.080196
Topological Polar Surface Area160
Heavy Atom Count35
Formal Charge0
Complexity876
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-(diazonioamino)-N-[(2S)-1-(2,
5-dioxopyrrolidin-1-yl)oxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,3,5,
6-tetrafluorobenzenecarboximidate
Canonical SMILES: C1CC(=O)N(C1=O)OC(=O)C(CC2=CC=C(C=C2)O)N=C(C3=C(C(=C(C(=C3F)F)N[N+]#N)F)
F)[O-]
Isomeric SMILES: C1CC(=O)N(C1=O)OC(=O)[C@H](CC2=CC=C(C=C2)O)N=C(C3=C(C(=C(C(=C3F)F)N[N+]#
N)F)F)[O-]
InChI: InChI=1/C20H13F4N5O6/c21-14-13(15(22)17(24)18(16(14)23)27-28-25)19(33)
26-10(7-8-1-3-9(30)4-2-8)20(34)35-29-11(31)5-6-12(29)32/h1-4,10H,5-7H2,
(H2-,26,27,30,33)/t10-/m0/s1/f/h27,30H/b26-19-

 
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