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STOCK5S-37551,ZINC01133335, 3-(2-methoxyphenyl)-7-[(4-nitrophenyl)meth

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摘 要:STOCK5S-37551,ZINC01133335, 3-(2-methoxyphenyl)-7-[(4-nitrophenyl)methoxy]chromen-4-one,Canonical SMILES: COC1=CC=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OCC4=CC=C(C=C4)[N+](=O)[O-],InChI: InChI=1/C23H17NO6/c1-28-21-5-3-2-4-18(21)20-14-30-22-12-17(10-11-19(22),
[Synonyms]
STOCK5S-37551
ZINC01133335

[Structure]
STOCK5S-37551,ZINC01133335, 3-(2-methoxyphenyl)-7-[(4-nitrophenyl)meth

[ Properties Computed from Structure]
Molecular Weight403.38418 [g/mol]
Molecular FormulaC23H17NO6
XLogP5
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass403.105587
MonoIsotopic Mass403.105587
Topological Polar Surface Area87.9
Heavy Atom Count30
Formal Charge0
Complexity651
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: 3-(2-methoxyphenyl)-7-[(4-nitrophenyl)methoxy]chromen-4-one
Canonical SMILES: COC1=CC=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1/C23H17NO6/c1-28-21-5-3-2-4-18(21)20-14-30-22-12-17(10-11-19(22)
23(20)25)29-13-15-6-8-16(9-7-15)24(26)27/h2-12,14H,13H2,1H3

 
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