ChemSpider 2D Image | 3-{[(2S,5R)-2-Carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]carbamoyl}-2-quinoxalinecarboxylic acid | C18H16N4O6S

3-{[(2S,5R)-2-Carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]carbamoyl}-2-quinoxalinecarboxylic acid

  • Molecular FormulaC18H16N4O6S
  • Average mass416.408 Da
  • Monoisotopic mass416.079041 Da
  • ChemSpider ID68027286

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

3-{[(2S,5R)-2-Carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]carbamoyl}-2-chinoxalincarbonsäure [German] [ACD/IUPAC Name]
3-{[(2S,5R)-2-Carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]carbamoyl}-2-quinoxalinecarboxylic acid [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(3-carboxy-2-quinoxalinyl)carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R)- [ACD/Index Name]
Acide 3-{[(2S,5R)-2-carboxy-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl]carbamoyl}-2-quinoxalinecarboxylique [French] [ACD/IUPAC Name]
quinacillin [INN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 781.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.3±3.0 kJ/mol
Flash Point: 426.4±32.9 °C
Index of Refraction: 1.753
Molar Refractivity: 101.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -2.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 104.3±5.0 dyne/cm
Molar Volume: 247.6±5.0 cm3

Click to predict properties on the Chemicalize site


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