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100325-51-7 | 3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-4-oxo-7-(4-pyridinyl)-
CAS No: 100325-51-7 Catalog No: AG0001MH MDL No:
Product Description
Catalog Number:
AG0001MH
Chemical Name:
3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-4-oxo-7-(4-pyridinyl)-
CAS Number:
100325-51-7
Molecular Formula:
C17H12F2N2O3
Molecular Weight:
330.2856
IUPAC Name:
1-ethyl-6,8-difluoro-4-oxo-7-pyridin-4-ylquinoline-3-carboxylic acid
InChI:
InChI=1S/C17H12F2N2O3/c1-2-21-8-11(17(23)24)16(22)10-7-12(18)13(14(19)15(10)21)9-3-5-20-6-4-9/h3-8H,2H2,1H3,(H,23,24)
InChI Key:
AVTJRMCCKOBMQP-UHFFFAOYSA-N
SMILES:
CCn1cc(C(=O)O)c(=O)c2c1c(F)c(c1ccncc1)c(c2)F
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
330.082g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
330.291g/mol
Monoisotopic Mass:
330.082g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
70.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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