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5-[(3,5-dichloro-6-oxo-1-cyclohexa-2,,4-dienylidene)methyl]-6-hydroxy

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摘 要: 5-[(3,5-dichloro-6-oxo-1-cyclohexa-2,,4-dienylidene)methyl]-6-hydroxy-2-imino-1,3-dimethylpyrimidin-4-one,Canonical SMILES: CN1C(=C(C(=O)N(C1=N)C)C=C2C=C(C=C(C2=O)Cl)Cl)O,InChI: InChI=1/C13H11Cl2N3O3/c1-17-11(20)8(12(21)18(2)13(17)16)4-6-3-7(14)5-9,
[Synonyms]

[Structure]
 5-[(3,5-dichloro-6-oxo-1-cyclohexa-2,,4-dienylidene)methyl]-6-hydroxy

[ Properties Computed from Structure]
Molecular Weight328.15074 [g/mol]
Molecular FormulaC13H11Cl2N3O3
XLogP1.8
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count1
Tautomer Count3
Exact Mass327.017747
MonoIsotopic Mass327.017747
Topological Polar Surface Area84.7
Heavy Atom Count21
Formal Charge0
Complexity689
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: 5-[(3,5-dichloro-6-oxo-1-cyclohexa-2,
4-dienylidene)methyl]-6-hydroxy-2-imino-1,3-dimethylpyrimidin-4-one
Canonical SMILES: CN1C(=C(C(=O)N(C1=N)C)C=C2C=C(C=C(C2=O)Cl)Cl)O
InChI: InChI=1/C13H11Cl2N3O3/c1-17-11(20)8(12(21)18(2)13(17)16)4-6-3-7(14)5-9
(15)10(6)19/h3-5,16,20H,1-2H3/b6-4u,16-13-

 
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