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88569-33-9 | 3-Quinolinecarboxylicacid, 7-chloro-6-fluoro-1-(formylamino)-1,4-dihydro-4-oxo-, ethyl ester
CAS No: 88569-33-9 Catalog No: AG004BXA MDL No:
Product Description
Catalog Number:
AG004BXA
Chemical Name:
3-Quinolinecarboxylicacid, 7-chloro-6-fluoro-1-(formylamino)-1,4-dihydro-4-oxo-, ethyl ester
CAS Number:
88569-33-9
Molecular Formula:
C13H10ClFN2O4
Molecular Weight:
312.6809
IUPAC Name:
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
InChI:
InChI=1S/C13H10ClFN2O4/c1-2-21-13(20)8-5-17(16-6-18)11-4-9(14)10(15)3-7(11)12(8)19/h3-6H,2H2,1H3,(H,16,18)
InChI Key:
JSRUDJNKLVNSGZ-UHFFFAOYSA-N
SMILES:
O=CNn1cc(C(=O)OCC)c(=O)c2c1cc(Cl)c(c2)F
EC Number:
289-426-8
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.031g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.681g/mol
Monoisotopic Mass:
312.031g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
75.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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