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MLS000663256,SMR000301076,3-({4-(4-chlorophenyl)-5-[(8-quinolinyloxy)m

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摘 要:MLS000663256,SMR000301076,3-({4-(4-chlorophenyl)-5-[(8-quinolinyloxy)methyl]-4H-1,2,4-triazol-3-yl}thio)propanoic acid, 3-[[4-(4-chlorophenyl)-5-(quinolin-8-yloxymethyl)-1,2,,4-triazol-3-yl]sulfanyl]propanoic acid,Canonical SMILES: C1=CC2=C(C(=C1)OCC
[Synonyms]
MLS000663256
SMR000301076
3-({4-(4-chlorophenyl)-5-[(8-quinolinyloxy)methyl]-4H-1,2,4-triazol-3-yl}thio)propanoic acid

[Structure]
MLS000663256,SMR000301076,3-({4-(4-chlorophenyl)-5-[(8-quinolinyloxy)m

[ Properties Computed from Structure]
Molecular Weight440.90268 [g/mol]
Molecular FormulaC21H17ClN4O3S
XLogP5.5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Exact Mass440.070989
MonoIsotopic Mass440.070989
Topological Polar Surface Area90.1
Heavy Atom Count30
Formal Charge0
Complexity566
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-[[4-(4-chlorophenyl)-5-(quinolin-8-yloxymethyl)-1,2,
4-triazol-3-yl]sulfanyl]propanoic acid
Canonical SMILES: C1=CC2=C(C(=C1)OCC3=NN=C(N3C4=CC=C(C=C4)Cl)SCCC(=O)O)N=CC=C2
InChI: InChI=1/C21H17ClN4O3S/c22-15-6-8-16(9-7-15)26-18(24-25-21(26)30-12-10-19
(27)28)13-29-17-5-1-3-14-4-2-11-23-20(14)17/h1-9,11H,10,12-13H2,(H,27,
28)/f/h27H

 
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