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TULIP014741,ZINC03224807, [2-(ethyl-phenylamino)-2-oxoethyl] 1,3-benzo

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摘 要:TULIP014741,ZINC03224807, [2-(ethyl-phenylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate,Canonical SMILES: CCN(C1=CC=CC=C1)C(=O)COC(=O)C2=CC3=C(C=C2)OCO3,InChI: InChI=1/C18H17NO5/c1-2-19(14-6-4-3-5-7-14)17(20)11-22-18(21)13-8-9-15-16,(10-13)24-12-
[Synonyms]
TULIP014741
ZINC03224807

[Structure]
TULIP014741,ZINC03224807, [2-(ethyl-phenylamino)-2-oxoethyl] 1,3-benzo

[ Properties Computed from Structure]
Molecular Weight327.33128 [g/mol]
Molecular FormulaC18H17NO5
XLogP3
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count6
Exact Mass327.110673
MonoIsotopic Mass327.110673
Topological Polar Surface Area65.1
Heavy Atom Count24
Formal Charge0
Complexity449
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: [2-(ethyl-phenylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
Canonical SMILES: CCN(C1=CC=CC=C1)C(=O)COC(=O)C2=CC3=C(C=C2)OCO3
InChI: InChI=1/C18H17NO5/c1-2-19(14-6-4-3-5-7-14)17(20)11-22-18(21)13-8-9-15-16
(10-13)24-12-23-15/h3-10H,2,11-12H2,1H3

 
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