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ARONIS005879,STK126543,ZINC00359023,AN-329/41690033, (4-acetylphenyl)

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摘 要:ARONIS005879,STK126543,ZINC00359023,AN-329/41690033, (4-acetylphenyl) 3-chloro-1-benzothiophene-2-carboxylate,Canonical SMILES: CC(=O)C1=CC=C(C=C1)OC(=O)C2=C(C3=CC=CC=C3S2)Cl,InChI: InChI=1/C17H11ClO3S/c1-10(19)11-6-8-12(9-7-11)21-17(20)16-15(18)13-4
[Synonyms]
ARONIS005879
STK126543
ZINC00359023
AN-329/41690033

[Structure]
ARONIS005879,STK126543,ZINC00359023,AN-329/41690033, (4-acetylphenyl)

[ Properties Computed from Structure]
Molecular Weight330.78544 [g/mol]
Molecular FormulaC17H11ClO3S
XLogP4.3
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count2
Exact Mass330.011743
MonoIsotopic Mass330.011743
Topological Polar Surface Area43.4
Heavy Atom Count22
Formal Charge0
Complexity434
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: (4-acetylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
Canonical SMILES: CC(=O)C1=CC=C(C=C1)OC(=O)C2=C(C3=CC=CC=C3S2)Cl
InChI: InChI=1/C17H11ClO3S/c1-10(19)11-6-8-12(9-7-11)21-17(20)16-15(18)13-4-2-
3-5-14(13)22-16/h2-9H,1H3

 
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