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114610-10-5 | 3-Cinnolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-
CAS No: 114610-10-5 Catalog No: AG000ETY MDL No:
Product Description
Catalog Number:
AG000ETY
Chemical Name:
3-Cinnolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-
CAS Number:
114610-10-5
Molecular Formula:
C19H16F2N4O3
Molecular Weight:
386.3521
IUPAC Name:
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylcinnoline-3-carboxylic acid
InChI:
InChI=1S/C19H16F2N4O3/c20-11-1-3-12(4-2-11)25-15-10-16(24-7-5-22-6-8-24)14(21)9-13(15)18(26)17(23-25)19(27)28/h1-4,9-10,22H,5-8H2,(H,27,28)
InChI Key:
KXMZXXPBWSASJD-UHFFFAOYSA-N
SMILES:
Fc1ccc(cc1)n1nc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F
Properties
Complexity:
647
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
386.119g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
386.359g/mol
Monoisotopic Mass:
386.119g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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