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Oprea1_260132,ZINC01022651,EU-0084714,AG-205/10702012,A1274/0058274, [

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摘 要:Oprea1_260132,ZINC01022651,EU-0084714,AG-205/10702012,A1274/0058274, [3-[5-(1,3-benzoxazol-2-yl)-1,3-dioxoisoindol-2-yl]phenyl] acetate,Canonical SMILES: CC(=O)OC1=CC=CC(=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C4=NC5=CC=CC=C5O4,InChI: InChI=1/C23H14N2O5/c1-13(
[Synonyms]
Oprea1_260132
ZINC01022651
EU-0084714
AG-205/10702012
A1274/0058274

[Structure]
Oprea1_260132,ZINC01022651,EU-0084714,AG-205/10702012,A1274/0058274, [

[ Properties Computed from Structure]
Molecular Weight398.36766 [g/mol]
Molecular FormulaC23H14N2O5
XLogP3.6
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass398.090272
MonoIsotopic Mass398.090272
Topological Polar Surface Area89.7
Heavy Atom Count30
Formal Charge0
Complexity712
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-[5-(1,3-benzoxazol-2-yl)-1,3-dioxoisoindol-2-yl]phenyl] acetate
Canonical SMILES: CC(=O)OC1=CC=CC(=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C4=NC5=CC=CC=C5O4
InChI: InChI=1/C23H14N2O5/c1-13(26)29-16-6-4-5-15(12-16)25-22(27)17-10-9-14(11-
18(17)23(25)28)21-24-19-7-2-3-8-20(19)30-21/h2-12H,1H3

 
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