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Oprea1_351811,ZINC03397454,PB-00032776, [2-(4-fluorophenyl)-2-oxoethyl

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摘 要:Oprea1_351811,ZINC03397454,PB-00032776, [2-(4-fluorophenyl)-2-oxoethyl] 2,6-dimethoxybenzoate,Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)OCC(=O)C2=CC=C(C=C2)F,InChI: InChI=1/C17H15FO5/c1-21-14-4-3-5-15(22-2)16(14)17(20)23-10-13(19)11-6-8-,12(18)9-7-11
[Synonyms]
Oprea1_351811
ZINC03397454
PB-00032776

[Structure]
Oprea1_351811,ZINC03397454,PB-00032776, [2-(4-fluorophenyl)-2-oxoethyl

[ Properties Computed from Structure]
Molecular Weight318.296403 [g/mol]
Molecular FormulaC17H15FO5
XLogP3.3
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count2
Exact Mass318.090352
MonoIsotopic Mass318.090352
Topological Polar Surface Area61.8
Heavy Atom Count23
Formal Charge0
Complexity394
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-fluorophenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
Canonical SMILES: COC1=C(C(=CC=C1)OC)C(=O)OCC(=O)C2=CC=C(C=C2)F
InChI: InChI=1/C17H15FO5/c1-21-14-4-3-5-15(22-2)16(14)17(20)23-10-13(19)11-6-8-
12(18)9-7-11/h3-9H,10H2,1-2H3

 
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