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861397-35-5 | 3-Quinolinecarboxylic acid, 8-chloro-2-(ethylthio)-4-hydroxy-, ethyl ester
CAS No: 861397-35-5 Catalog No: AG004KWM MDL No:
Product Description
Catalog Number:
AG004KWM
Chemical Name:
3-Quinolinecarboxylic acid, 8-chloro-2-(ethylthio)-4-hydroxy-, ethyl ester
CAS Number:
861397-35-5
Molecular Formula:
C14H14ClNO3S
Molecular Weight:
311.7839
IUPAC Name:
ethyl 8-chloro-2-ethylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
InChI:
InChI=1S/C14H14ClNO3S/c1-3-19-14(18)10-12(17)8-6-5-7-9(15)11(8)16-13(10)20-4-2/h5-7H,3-4H2,1-2H3,(H,16,17)
InChI Key:
VGAZPQSBLFQPJN-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(SCC)nc2c(c1O)cccc2Cl
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.038g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.78g/mol
Monoisotopic Mass:
311.038g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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