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(2R)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanedioic acid,C

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摘 要: (2R)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanedioic acid,Canonical SMILES: C(CC(=O)O)C(C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Br)Br)Br)Br,Isomeric SMILES: C(CC(=O)O)[C@H](C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Br)Br)Br)Br,InChI: InChI=1/C13H7Br4NO6
[Synonyms]

[Structure]
 (2R)-2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanedioic acid,C

[ Properties Computed from Structure]
Molecular Weight592.81378 [g/mol]
Molecular FormulaC13H7Br4NO6
XLogP3.7
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass592.696594
MonoIsotopic Mass588.700687
Topological Polar Surface Area112
Heavy Atom Count24
Formal Charge0
Complexity555
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-tetrabromo-1,3-dioxoisoindol-2-yl)pentanedioic acid
Canonical SMILES: C(CC(=O)O)C(C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Br)Br)Br)Br
Isomeric SMILES: C(CC(=O)O)[C@H](C(=O)O)N1C(=O)C2=C(C1=O)C(=C(C(=C2Br)Br)Br)Br
InChI: InChI=1/C13H7Br4NO6/c14-7-5-6(8(15)10(17)9(7)16)12(22)18(11(5)21)3(13
(23)24)1-2-4(19)20/h3H,1-2H2,(H,19,20)(H,23,24)/t3-/m1/s1/f/h19,23H

 
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