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NSC85779 N-(4-hydroxy-5-oxo-1-cyclohepta-1,3,6-trienyl)-4-methoxybenza

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摘 要:NSC85779 N-(4-hydroxy-5-oxo-1-cyclohepta-1,3,6-trienyl)-4-methoxybenzamide,Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC2=CC=C(C(=O)C=C2)O,InChI: InChI=1/C15H13NO4/c1-20-12-6-2-10(3-7-12)15(19)16-11-4-8-13(17)14(18)9-,5-11/h2-9H,1H3,(H,16,19)(H,17,18)/f/h
[Synonyms]
NSC85779
[Structure]
NSC85779 N-(4-hydroxy-5-oxo-1-cyclohepta-1,3,6-trienyl)-4-methoxybenza

[ Properties Computed from Structure]
Molecular Weight271.26802 [g/mol]
Molecular FormulaC15H13NO4
XLogP2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count8
Exact Mass271.084458
MonoIsotopic Mass271.084458
Topological Polar Surface Area75.6
Heavy Atom Count20
Formal Charge0
Complexity482
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)-4-methoxybenzamide
Canonical SMILES: COC1=CC=C(C=C1)C(=O)NC2=CC=C(C(=O)C=C2)O
InChI: InChI=1/C15H13NO4/c1-20-12-6-2-10(3-7-12)15(19)16-11-4-8-13(17)14(18)9-
5-11/h2-9H,1H3,(H,16,19)(H,17,18)/f/h16-17H

 
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