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ASN 02915690,3-(5-Methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-

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摘 要:ASN 02915690,3-(5-Methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-propionic acid, 3-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]propanoic acid,Canonical SMILES: CC1=CC2=NN=C(N2C3=CC=CC=C13)SCCC(=O)O,InChI: InChI=1/C14H13N3O2S/c1-9-8-1
[Synonyms]
ASN 02915690
3-(5-Methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-propionic acid

[Structure]
ASN 02915690,3-(5-Methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-

[ Properties Computed from Structure]
Molecular Weight287.33692 [g/mol]
Molecular FormulaC14H13N3O2S
XLogP2.7
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass287.072847
MonoIsotopic Mass287.072847
Topological Polar Surface Area67.5
Heavy Atom Count20
Formal Charge0
Complexity368
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: 3-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]propanoic acid
Canonical SMILES: CC1=CC2=NN=C(N2C3=CC=CC=C13)SCCC(=O)O
InChI: InChI=1/C14H13N3O2S/c1-9-8-12-15-16-14(20-7-6-13(18)19)17(12)11-5-3-2-4-
10(9)11/h2-5,8H,6-7H2,1H3,(H,18,19)/f/h18H

 
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