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101830-83-5 | 3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-4-oxo-
CAS No: 101830-83-5 Catalog No: AG0005NI MDL No:
Product Description
Catalog Number:
AG0005NI
Chemical Name:
3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-4-oxo-
CAS Number:
101830-83-5
Molecular Formula:
C12H9F2NO3
Molecular Weight:
253.2016
IUPAC Name:
1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
InChI:
InChI=1S/C12H9F2NO3/c1-2-15-5-8(12(17)18)11(16)7-3-6(13)4-9(14)10(7)15/h3-5H,2H2,1H3,(H,17,18)
InChI Key:
LGXRYBWQPBHJIB-UHFFFAOYSA-N
SMILES:
CCn1cc(C(=O)O)c(=O)c2c1c(F)cc(c2)F
Properties
Complexity:
410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.055g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
253.205g/mol
Monoisotopic Mass:
253.055g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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