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(2R)-3-(3H-imidazol-4-yl)-2-(4,5,6,7-tetrabromo-1,,3-dioxoisoindol-2-

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摘 要: (2R)-3-(3H-imidazol-4-yl)-2-(4,5,6,7-tetrabromo-1,,3-dioxoisoindol-2-yl)propanoic acid,Canonical SMILES: C1=C(NC=N1)CC(C(=O)O)N2C(=O)C3=C(C2=O)C(=C(C(=C3Br)Br)Br)Br,Isomeric SMILES: C1=C(NC=N1)C[C@H](C(=O)O)N2C(=O)C3=C(C2=O)C(=C(C(=C3Br)Br)Br)Br,InC
[Synonyms]

[Structure]
 (2R)-3-(3H-imidazol-4-yl)-2-(4,5,6,7-tetrabromo-1,,3-dioxoisoindol-2-

[ Properties Computed from Structure]
Molecular Weight600.83908 [g/mol]
Molecular FormulaC14H7Br4N3O4
XLogP3.6
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count2
Exact Mass600.712913
MonoIsotopic Mass596.717006
Topological Polar Surface Area103
Heavy Atom Count25
Formal Charge0
Complexity562
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)-3-(3H-imidazol-4-yl)-2-(4,5,6,7-tetrabromo-1,
3-dioxoisoindol-2-yl)propanoic acid
Canonical SMILES: C1=C(NC=N1)CC(C(=O)O)N2C(=O)C3=C(C2=O)C(=C(C(=C3Br)Br)Br)Br
Isomeric SMILES: C1=C(NC=N1)C[C@H](C(=O)O)N2C(=O)C3=C(C2=O)C(=C(C(=C3Br)Br)Br)Br
InChI: InChI=1/C14H7Br4N3O4/c15-8-6-7(9(16)11(18)10(8)17)13(23)21(12(6)22)5(14
(24)25)1-4-2-19-3-20-4/h2-3,5H,1H2,(H,19,20)(H,24,25)/t5-/m1/s1/f/h20,
24H

 
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