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ZINC01121519 (4Z)-2-furan-2-yl-4-[[5-(3-nitrophenyl)furan-2-yl]methyli

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摘 要:ZINC01121519 (4Z)-2-furan-2-yl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,,3-oxazol-5-one,Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)C=C3C(=O)OC(=N3)C4=CC=CO4,Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)\C=C/3\C(=O)OC(=N3)
[Synonyms]
ZINC01121519
[Structure]
ZINC01121519 (4Z)-2-furan-2-yl-4-[[5-(3-nitrophenyl)furan-2-yl]methyli

[ Properties Computed from Structure]
Molecular Weight350.2818 [g/mol]
Molecular FormulaC18H10N2O6
XLogP3
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count3
Exact Mass350.053886
MonoIsotopic Mass350.053886
Topological Polar Surface Area108
Heavy Atom Count26
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4Z)-2-furan-2-yl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,
3-oxazol-5-one
Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)C=C3C(=O)OC(=N3)C4=CC=CO4
Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=C(O2)\C=C/3\C(=O)OC(=N3)C4=CC=CO4
InChI: InChI=1/C18H10N2O6/c21-18-14(19-17(26-18)16-5-2-8-24-16)10-13-6-7-15(25-
13)11-3-1-4-12(9-11)20(22)23/h1-10H/b14-10-

 
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