8,9-Difluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid

C14H11F2NO3CAS 80076-47-7279.24 g/mol

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FFOOHON
Aryl halideCarboxylic acid

Properties

Molecular formula
C14H11F2NO3
Molar mass
279.24 g/mol
Exact mass
279.0707 Da
logP
2.49Crippen estimate
Polar surface area
59.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
80076-47-7
SMILES
CC1CCc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey
XUROCEZEOCOWSX-UHFFFAOYSA-N
InChI
InChI=1S/C14H11F2NO3/c1-6-2-3-7-11(16)10(15)4-8-12(7)17(6)5-9(13(8)18)14(19)20/h4-6H,2-3H2,1H3,(H,19,20)

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Names and synonyms

1 names
  • 1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 8,9-difluoro-6,7-dihydro-5-methyl-1-oxo-

Work with 8,9-Difluoro-6,7-dihydro-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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