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4-(diazonioamino)-2,3,5,,6-tetrafluoro-N-[(2S)-1-hydroxy-3-(4-hydroxy

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摘 要: 4-(diazonioamino)-2,3,5,,6-tetrafluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl],benzenecarboximidate,Canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N=C(C2=C(C(=C(C(=C2F)F)N[N+]#N)F)F)[O-])O,Isomeric SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N=C(C2=
[Synonyms]

[Structure]
 4-(diazonioamino)-2,3,5,,6-tetrafluoro-N-[(2S)-1-hydroxy-3-(4-hydroxy

[ Properties Computed from Structure]
Molecular Weight398.268613 [g/mol]
Molecular FormulaC16H10F4N4O4
H-Bond Donor3
H-Bond Acceptor11
Rotatable Bond Count6
Tautomer Count4
Exact Mass398.063818
MonoIsotopic Mass398.063818
Topological Polar Surface Area133
Heavy Atom Count28
Formal Charge0
Complexity621
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)-2,3,5,
6-tetrafluoro-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]
benzenecarboximidate
Canonical SMILES: C1=CC(=CC=C1CC(C(=O)O)N=C(C2=C(C(=C(C(=C2F)F)N[N+]#N)F)F)[O-])O
Isomeric SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)N=C(C2=C(C(=C(C(=C2F)F)N[N+]#N)F)F)[O-])O
InChI: InChI=1/C16H10F4N4O4/c17-10-9(11(18)13(20)14(12(10)19)23-24-21)15(26)22-
8(16(27)28)5-6-1-3-7(25)4-2-6/h1-4,8H,5H2,(H3-,22,23,25,26,27,
28)/t8-/m0/s1/f/h23,25,27H/b22-15-

 
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