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(2R)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoic acid,Can

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摘 要: (2R)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoic acid,Canonical SMILES: CCCC(C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl,Isomeric SMILES: CCC[C@H](C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl,InChI: InChI=1/C13H9Cl4NO4/c1-2-3-4(13(21)
[Synonyms]

[Structure]
 (2R)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoic acid,Can

[ Properties Computed from Structure]
Molecular Weight385.02686 [g/mol]
Molecular FormulaC13H9Cl4NO4
XLogP4.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass384.925619
MonoIsotopic Mass382.928569
Topological Polar Surface Area74.7
Heavy Atom Count22
Formal Charge0
Complexity470
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanoic acid
Canonical SMILES: CCCC(C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl
Isomeric SMILES: CCC[C@H](C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Cl)Cl)Cl)Cl
InChI: InChI=1/C13H9Cl4NO4/c1-2-3-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9
(16)7(5)14/h4H,2-3H2,1H3,(H,21,22)/t4-/m1/s1/f/h21H

 
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