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1015856-57-1 | 3-Quinolinecarboxylic acid, 1-(ethyl-1,1,2,2,2-d5)-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-
CAS No: 1015856-57-1 Catalog No: AG0004WB MDL No:
Product Description
Catalog Number:
AG0004WB
Chemical Name:
3-Quinolinecarboxylic acid, 1-(ethyl-1,1,2,2,2-d5)-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-
CAS Number:
1015856-57-1
Molecular Formula:
C16H13D5FN3O3
Molecular Weight:
324.3616
IUPAC Name:
6-fluoro-4-oxo-1-(1,1,2,2,2-pentadeuterioethyl)-7-piperazin-1-ylquinoline-3-carboxylic acid
InChI:
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)/i1D3,2D2
InChI Key:
OGJPXUAPXNRGGI-ZBJDZAJPSA-N
SMILES:
Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C(C([2H])([2H])[2H])([2H])[2H]
Properties
Complexity:
519
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.165g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
5
Molecular Weight:
324.367g/mol
Monoisotopic Mass:
324.165g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1
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