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ZINC03502948 [(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-

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摘 要:ZINC03502948 [(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-yl],5-nitrofuran-2-carboxylate,Canonical SMILES: CC(C(=O)NC1=CC=C(C=C1)C(F)(F)F)OC(=O)C2=CC=C(O2)[N+](=O)[O-],Isomeric SMILES: C[C@H](C(=O)NC1=CC=C(C=C1)C(F)(F)F)OC(=O)C2=CC=C(O2)[
[Synonyms]
ZINC03502948
[Structure]
ZINC03502948 [(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-

[ Properties Computed from Structure]
Molecular Weight372.25285 [g/mol]
Molecular FormulaC15H11F3N2O6
XLogP2.9
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count5
Tautomer Count2
Exact Mass372.056921
MonoIsotopic Mass372.056921
Topological Polar Surface Area112
Heavy Atom Count26
Formal Charge0
Complexity543
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: [(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]amino]propan-2-yl]
5-nitrofuran-2-carboxylate
Canonical SMILES: CC(C(=O)NC1=CC=C(C=C1)C(F)(F)F)OC(=O)C2=CC=C(O2)[N+](=O)[O-]
Isomeric SMILES: C[C@H](C(=O)NC1=CC=C(C=C1)C(F)(F)F)OC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI: InChI=1/C15H11F3N2O6/c1-8(25-14(22)11-6-7-12(26-11)20(23)24)13(21)19-10-
4-2-9(3-5-10)15(16,17)18/h2-8H,1H3,(H,19,21)/t8-/m1/s1/f/h19H

 
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