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CBMicro_007947,Oprea1_669720,ZINC04798046,BAS 00729385,BIM-0007865.P00

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摘 要:CBMicro_007947,Oprea1_669720,ZINC04798046,BAS 00729385,BIM-0007865.P001,2-(2-Methyl-quinolin-8-ylsulfanyl)-N-(4-nitro-phenyl)-acetamide, 2-(2-methylquinolin-8-yl)sulfanyl-N-(4-nitrophenyl)acetamide,Canonical SMILES: CC1=NC2=C(C=CC=C2SCC(=O)NC3=CC=C(C
[Synonyms]
CBMicro_007947
Oprea1_669720
ZINC04798046
BAS 00729385
BIM-0007865.P001
2-(2-Methyl-quinolin-8-ylsulfanyl)-N-(4-nitro-phenyl)-acetamide

[Structure]
CBMicro_007947,Oprea1_669720,ZINC04798046,BAS 00729385,BIM-0007865.P00

[ Properties Computed from Structure]
Molecular Weight353.395 [g/mol]
Molecular FormulaC18H15N3O3S
XLogP3.5
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count2
Exact Mass353.083412
MonoIsotopic Mass353.083412
Topological Polar Surface Area85.1
Heavy Atom Count25
Formal Charge0
Complexity477
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-(2-methylquinolin-8-yl)sulfanyl-N-(4-nitrophenyl)acetamide
Canonical SMILES: CC1=NC2=C(C=CC=C2SCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-])C=C1
InChI: InChI=1/C18H15N3O3S/c1-12-5-6-13-3-2-4-16(18(13)19-12)25-11-17(22)20-14-
7-9-15(10-8-14)21(23)24/h2-10H,11H2,1H3,(H,20,22)/f/h20H

 
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