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STK204818,ZINC02989599, [2-(4-nitrophenyl)-2-oxoethyl] 4-(4-methylphen

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摘 要:STK204818,ZINC02989599, [2-(4-nitrophenyl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate,Canonical SMILES: CC1=CC=C(C=C1)C(=O)CCC(=O)OCC(=O)C2=CC=C(C=C2)[N+](=O)[O-],InChI: InChI=1/C19H17NO6/c1-13-2-4-14(5-3-13)17(21)10-11-19(23)26-12-18(22)15-,6-8-1
[Synonyms]
STK204818
ZINC02989599

[Structure]
STK204818,ZINC02989599, [2-(4-nitrophenyl)-2-oxoethyl] 4-(4-methylphen

[ Properties Computed from Structure]
Molecular Weight355.34138 [g/mol]
Molecular FormulaC19H17NO6
XLogP3.2
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count4
Exact Mass355.105587
MonoIsotopic Mass355.105587
Topological Polar Surface Area104
Heavy Atom Count26
Formal Charge0
Complexity525
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-nitrophenyl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
Canonical SMILES: CC1=CC=C(C=C1)C(=O)CCC(=O)OCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1/C19H17NO6/c1-13-2-4-14(5-3-13)17(21)10-11-19(23)26-12-18(22)15-
6-8-16(9-7-15)20(24)25/h2-9H,10-12H2,1H3

 
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