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4-(4-bromophenyl)-2,4-dioxo-3-(phenylhydrazinylidene)butanoic acid,Ca

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摘 要: 4-(4-bromophenyl)-2,4-dioxo-3-(phenylhydrazinylidene)butanoic acid,Canonical SMILES: C1=CC=C(C=C1)NN=C(C(=O)C2=CC=C(C=C2)Br)C(=O)C(=O)O,InChI: InChI=1/C16H11BrN2O4/c17-11-8-6-10(7-9-11)14(20)13(15(21)16(22)23)19-18-,12-4-2-1-3-5-12/h1-9,18H,(H,22,23
[Synonyms]

[Structure]
 4-(4-bromophenyl)-2,4-dioxo-3-(phenylhydrazinylidene)butanoic acid,Ca

[ Properties Computed from Structure]
Molecular Weight375.17354 [g/mol]
Molecular FormulaC16H11BrN2O4
XLogP5.1
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count4
Exact Mass373.990219
MonoIsotopic Mass373.990219
Topological Polar Surface Area95.8
Heavy Atom Count23
Formal Charge0
Complexity492
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-(4-bromophenyl)-2,4-dioxo-3-(phenylhydrazinylidene)butanoic acid
Canonical SMILES: C1=CC=C(C=C1)NN=C(C(=O)C2=CC=C(C=C2)Br)C(=O)C(=O)O
InChI: InChI=1/C16H11BrN2O4/c17-11-8-6-10(7-9-11)14(20)13(15(21)16(22)23)19-18-
12-4-2-1-3-5-12/h1-9,18H,(H,22,23)/f/h22H

 
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