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ZINC04593541,ST071786,A3731/0158141, 2-[(3-chlorophenyl)amino]-5-hydro

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摘 要:ZINC04593541,ST071786,A3731/0158141, 2-[(3-chlorophenyl)amino]-5-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-7-one,Canonical SMILES: C1=CC(=CC(=C1)Cl)NC2=NC3=C(S2)C(=O)C=C(N3)O,InChI: InChI=1/C12H8ClN3O2S/c13-6-2-1-3-7(4-6)14-12-16-11-10(19-12)8(17)5-9(18
[Synonyms]
ZINC04593541
ST071786
A3731/0158141

[Structure]
ZINC04593541,ST071786,A3731/0158141, 2-[(3-chlorophenyl)amino]-5-hydro

[ Properties Computed from Structure]
Molecular Weight293.72882 [g/mol]
Molecular FormulaC12H8ClN3O2S
XLogP2
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count2
Tautomer Count26
Exact Mass293.002575
MonoIsotopic Mass293.002575
Topological Polar Surface Area74.3
Heavy Atom Count19
Formal Charge0
Complexity406
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-[(3-chlorophenyl)amino]-5-hydroxy-4H-[1,3]thiazolo[4,5-b]pyridin-7-one
Canonical SMILES: C1=CC(=CC(=C1)Cl)NC2=NC3=C(S2)C(=O)C=C(N3)O
InChI: InChI=1/C12H8ClN3O2S/c13-6-2-1-3-7(4-6)14-12-16-11-10(19-12)8(17)5-9(18)
15-11/h1-5H,(H3,14,15,16,17,18)/f/h14-15,18H

 
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