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Oprea1_649496,MLS000574109,STK163811,ZINC00977623,SMR000195694,AM-879/

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摘 要:Oprea1_649496,MLS000574109,STK163811,ZINC00977623,SMR000195694,AM-879/40742578,N-[(1,2-dihydro-5-acenaphthylenylamino)carbonothioyl]-3,5-dimethoxybenzamide, N-(acenaphthen-5-ylcarbamothioyl)-3,5-dimethoxybenzamide,Canonical SMILES: COC1=CC(=CC(=C1)C(
[Synonyms]
Oprea1_649496
MLS000574109
STK163811
ZINC00977623
SMR000195694
AM-879/40742578
N-[(1,2-dihydro-5-acenaphthylenylamino)carbonothioyl]-3,5-dimethoxybenzamide

[Structure]
Oprea1_649496,MLS000574109,STK163811,ZINC00977623,SMR000195694,AM-879/

[ Properties Computed from Structure]
Molecular Weight392.4708 [g/mol]
Molecular FormulaC22H20N2O3S
XLogP4.6
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count4
Tautomer Count5
Exact Mass392.119463
MonoIsotopic Mass392.119463
Topological Polar Surface Area59.6
Heavy Atom Count28
Formal Charge0
Complexity574
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-(acenaphthen-5-ylcarbamothioyl)-3,5-dimethoxybenzamide
Canonical SMILES: COC1=CC(=CC(=C1)C(=O)NC(=S)NC2=C3C=CC=C4C3=C(CC4)C=C2)OC
InChI: InChI=1/C22H20N2O3S/c1-26-16-10-15(11-17(12-16)27-2)21(25)24-22(28)23-
19-9-8-14-7-6-13-4-3-5-18(19)20(13)14/h3-5,8-12H,6-7H2,1-2H3,(H2,23,24,
25,28)/f/h23-24H

 
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