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(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-hydroxy-1-,

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摘 要: (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-hydroxy-1-,benzofuran-3-one,Canonical SMILES: COC1=C(C(=CC(=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O)Br)O,Isomeric SMILES: COC1=C(C(=CC(=C1)\C=C/2\C(=O)C3=C(O2)C=C(C=C3)O)Br)O,InChI: InChI=1/C16H11BrO5
[Synonyms]

[Structure]
 (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-hydroxy-1-,

[ Properties Computed from Structure]
Molecular Weight363.15954 [g/mol]
Molecular FormulaC16H11BrO5
XLogP3.5
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count2
Tautomer Count15
Exact Mass361.978986
MonoIsotopic Mass361.978986
Topological Polar Surface Area76
Heavy Atom Count22
Formal Charge0
Complexity466
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-6-hydroxy-1-
benzofuran-3-one
Canonical SMILES: COC1=C(C(=CC(=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)O)Br)O
Isomeric SMILES: COC1=C(C(=CC(=C1)\C=C/2\C(=O)C3=C(O2)C=C(C=C3)O)Br)O
InChI: InChI=1/C16H11BrO5/c1-21-13-5-8(4-11(17)16(13)20)6-14-15(19)10-3-2-9(18)
7-12(10)22-14/h2-7,18,20H,1H3/b14-6-

 
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