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NSC85774,N-(4-Hydroxy-5-oxo-1,3,6-cycloheptatrien-1-yl)acetamide,33739

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摘 要:NSC85774,N-(4-Hydroxy-5-oxo-1,3,6-cycloheptatrien-1-yl)acetamide,33739-56-9, N-(4-hydroxy-5-oxo-1-cyclohepta-1,3,6-trienyl)acetamide,Canonical SMILES: CC(=O)NC1=CC=C(C(=O)C=C1)O,InChI: InChI=1/C9H9NO3/c1-6(11)10-7-2-4-8(12)9(13)5-3-7/h2-5H,1H3,(H,10,
[Synonyms]
NSC85774
N-(4-Hydroxy-5-oxo-1,3,6-cycloheptatrien-1-yl)acetamide
33739-56-9

[Structure]
NSC85774,N-(4-Hydroxy-5-oxo-1,3,6-cycloheptatrien-1-yl)acetamide,33739

[ Properties Computed from Structure]
Molecular Weight179.17266 [g/mol]
Molecular FormulaC9H9NO3
XLogP0.4
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count1
Tautomer Count8
Exact Mass179.058243
MonoIsotopic Mass179.058243
Topological Polar Surface Area66.4
Heavy Atom Count13
Formal Charge0
Complexity337
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-(4-hydroxy-5-oxo-1-cyclohepta-1,3,6-trienyl)acetamide
Canonical SMILES: CC(=O)NC1=CC=C(C(=O)C=C1)O
InChI: InChI=1/C9H9NO3/c1-6(11)10-7-2-4-8(12)9(13)5-3-7/h2-5H,1H3,(H,10,11)(H,
12,13)/f/h10,12H

 
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