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Oprea1_235405,MLS000390062,ZINC03238947,SMR000259326,T0507-0747, [2-[(

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摘 要:Oprea1_235405,MLS000390062,ZINC03238947,SMR000259326,T0507-0747, [2-[(4-fluoro-3-nitrophenyl)amino]-2-oxoethyl],2-(4-chlorophenoxy)acetate,Canonical SMILES: C1=CC(=CC=C1OCC(=O)OCC(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-])Cl,InChI: InChI=1/C16H12ClFN2O6/c17-1
[Synonyms]
Oprea1_235405
MLS000390062
ZINC03238947
SMR000259326
T0507-0747

[Structure]
Oprea1_235405,MLS000390062,ZINC03238947,SMR000259326,T0507-0747, [2-[(

[ Properties Computed from Structure]
Molecular Weight382.727683 [g/mol]
Molecular FormulaC16H12ClFN2O6
XLogP3.1
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count2
Exact Mass382.036792
MonoIsotopic Mass382.036792
Topological Polar Surface Area108
Heavy Atom Count26
Formal Charge0
Complexity510
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[(4-fluoro-3-nitrophenyl)amino]-2-oxoethyl]
2-(4-chlorophenoxy)acetate
Canonical SMILES: C1=CC(=CC=C1OCC(=O)OCC(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-])Cl
InChI: InChI=1/C16H12ClFN2O6/c17-10-1-4-12(5-2-10)25-9-16(22)26-8-15(21)19-11-
3-6-13(18)14(7-11)20(23)24/h1-7H,8-9H2,(H,19,21)/f/h19H

 
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