ChemSpider 2D Image | (4aS,7aS)-6-(3-Carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-7-quinolinyl)octahydro-1H-pyrrolo[3,4-b]pyridin-1-ium | C20H22ClFN3O3

(4aS,7aS)-6-(3-Carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-7-quinolinyl)octahydro-1H-pyrrolo[3,4-b]pyridin-1-ium

  • Molecular FormulaC20H22ClFN3O3
  • Average mass406.858 Da
  • Monoisotopic mass406.132813 Da
  • ChemSpider ID21258595

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4aS,7aS)-6-(3-Carboxy-8-chlor-1-cyclopropyl-6-fluor-4-oxo-1,4-dihydro-7-chinolinyl)octahydro-1H-pyrrolo[3,4-b]pyridin-1-ium [German] [ACD/IUPAC Name]
(4aS,7aS)-6-(3-Carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-7-quinoléinyl)octahydro-1H-pyrrolo[3,4-b]pyridin-1-ium [French] [ACD/IUPAC Name]
(4aS,7aS)-6-(3-Carboxy-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-7-quinolinyl)octahydro-1H-pyrrolo[3,4-b]pyridin-1-ium [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 8-chloro-1-cyclopropyl-6-fluoro-1,4-dihydro-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-, conjugate monoacid [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 627.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 333.1±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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