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2-(4-tert-butylphenoxy)-N-[[3-(dihydroxyamino)-6-oxo-1-cyclohexa-2,,4

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摘 要: 2-(4-tert-butylphenoxy)-N-[[3-(dihydroxyamino)-6-oxo-1-cyclohexa-2,,4-dienylidene]methylimino]acetamide,Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)OCC(=O)N=NC=C2C=C(C=CC2=O)N(O)O,InChI: InChI=1/C19H21N3O5/c1-19(2,,3)14-4-7-16(8-5-14)27-12-18(24)21-20-11
[Synonyms]

[Structure]
 2-(4-tert-butylphenoxy)-N-[[3-(dihydroxyamino)-6-oxo-1-cyclohexa-2,,4

[ Properties Computed from Structure]
Molecular Weight371.38714 [g/mol]
Molecular FormulaC19H21N3O5
XLogP2.5
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count6
Exact Mass371.148121
MonoIsotopic Mass371.148121
Topological Polar Surface Area112
Heavy Atom Count27
Formal Charge0
Complexity678
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: 2-(4-tert-butylphenoxy)-N-[[3-(dihydroxyamino)-6-oxo-1-cyclohexa-2,
4-dienylidene]methylimino]acetamide
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)OCC(=O)N=NC=C2C=C(C=CC2=O)N(O)O
InChI: InChI=1/C19H21N3O5/c1-19(2,
3)14-4-7-16(8-5-14)27-12-18(24)21-20-11-13-10-15(22(25)26)6-9-17(13)23/
h4-11,25-26H,12H2,1-3H3/b13-11u,21-20+

 
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