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Oprea1_087056,ZINC00035196,AG-205/40776101,A2610/0110979, N-(4-ethylsu

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摘 要:Oprea1_087056,ZINC00035196,AG-205/40776101,A2610/0110979, N-(4-ethylsulfanylphenyl)-3,4,5-trimethoxybenzamide,Canonical SMILES: CCSC1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC,InChI: InChI=1/C18H21NO4S/c1-5-24-14-8-6-13(7-9-14)19-18(20)12-10-15(21-2)17
[Synonyms]
Oprea1_087056
ZINC00035196
AG-205/40776101
A2610/0110979

[Structure]
Oprea1_087056,ZINC00035196,AG-205/40776101,A2610/0110979, N-(4-ethylsu

[ Properties Computed from Structure]
Molecular Weight347.42864 [g/mol]
Molecular FormulaC18H21NO4S
XLogP3.4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count2
Exact Mass347.119129
MonoIsotopic Mass347.119129
Topological Polar Surface Area56.8
Heavy Atom Count24
Formal Charge0
Complexity373
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-ethylsulfanylphenyl)-3,4,5-trimethoxybenzamide
Canonical SMILES: CCSC1=CC=C(C=C1)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI: InChI=1/C18H21NO4S/c1-5-24-14-8-6-13(7-9-14)19-18(20)12-10-15(21-2)17
(23-4)16(11-12)22-3/h6-11H,5H2,1-4H3,(H,19,20)/f/h19H

 
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