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ZINC00929682,ASN 04393040, N-(4-fluorophenyl)-2-[(4,6,9-trimethyl-[1,2

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摘 要:ZINC00929682,ASN 04393040, N-(4-fluorophenyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,,5-a]quinolin-1-yl)sulfanyl]acetamide,Canonical SMILES: CC1=C2C=C(C3=NN=C(N3C2=C(C=C1)C)SCC(=O)NC4=CC=C(C=C4)F)C,InChI: InChI=1/C21H19FN4OS/c1-12-4-5-13(2)19-17(12)10
[Synonyms]
ZINC00929682
ASN 04393040

[Structure]
ZINC00929682,ASN 04393040, N-(4-fluorophenyl)-2-[(4,6,9-trimethyl-[1,2

[ Properties Computed from Structure]
Molecular Weight394.465163 [g/mol]
Molecular FormulaC21H19FN4OS
XLogP4.3
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Tautomer Count2
Exact Mass394.12636
MonoIsotopic Mass394.12636
Topological Polar Surface Area59.3
Heavy Atom Count28
Formal Charge0
Complexity559
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-fluorophenyl)-2-[(4,6,9-trimethyl-[1,2,4]triazolo[4,
5-a]quinolin-1-yl)sulfanyl]acetamide
Canonical SMILES: CC1=C2C=C(C3=NN=C(N3C2=C(C=C1)C)SCC(=O)NC4=CC=C(C=C4)F)C
InChI: InChI=1/C21H19FN4OS/c1-12-4-5-13(2)19-17(12)10-14(3)20-24-25-21(26(19)
20)28-11-18(27)23-16-8-6-15(22)7-9-16/h4-10H,11H2,1-3H3,(H,23,27)/f/h23H

 
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