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STOCK1N-43225,ZINC02154844, [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-

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摘 要:STOCK1N-43225,ZINC02154844, [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl],1,3-benzodioxole-5-carboxylate,Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)OC3=CC4=C(C=C3)C(=O)C(=CC5=CN=CC=C5)O4,Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)OC3=CC4=
[Synonyms]
STOCK1N-43225
ZINC02154844

[Structure]
STOCK1N-43225,ZINC02154844, [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-

[ Properties Computed from Structure]
Molecular Weight387.34172 [g/mol]
Molecular FormulaC22H13NO6
XLogP3.6
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count4
Exact Mass387.074287
MonoIsotopic Mass387.074287
Topological Polar Surface Area84
Heavy Atom Count29
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]
1,3-benzodioxole-5-carboxylate
Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)OC3=CC4=C(C=C3)C(=O)C(=CC5=CN=CC=C5)O4
Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)OC3=CC4=C(C=C3)C(=O)/C(=C/C5=CN=CC=C5)/O4
InChI: InChI=1/C22H13NO6/c24-21-16-5-4-15(10-18(16)29-20(21)8-13-2-1-7-23-11-
13)28-22(25)14-3-6-17-19(9-14)27-12-26-17/h1-11H,12H2/b20-8-

 
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