ChemSpider 2D Image | (6S)-7-{[(3E)-4-(2,4-Dinitrophenyl)-2-(2-thienyl)-3-butenoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C21H16N4O8S2

(6S)-7-{[(3E)-4-(2,4-Dinitrophenyl)-2-(2-thienyl)-3-butenoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC21H16N4O8S2
  • Average mass516.504 Da
  • Monoisotopic mass516.040955 Da
  • ChemSpider ID68026001

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(6S)-7-{[(3E)-4-(2,4-Dinitrophenyl)-2-(2-thienyl)-3-butenoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6S)-7-{[(3E)-4-(2,4-Dinitrophenyl)-2-(2-thienyl)-3-butenoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(3E)-4-(2,4-dinitrophenyl)-1-oxo-2-(2-thienyl)-3-buten-1-yl]amino]-8-oxo-, (6S)- [ACD/Index Name]
Acide (6S)-7-{[(3E)-4-(2,4-dinitrophényl)-2-(2-thiényl)-3-butenoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 877.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.7±3.0 kJ/mol
Flash Point: 484.7±34.3 °C
Index of Refraction: 1.749
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 232 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 95.1±5.0 dyne/cm
Molar Volume: 308.4±5.0 cm3

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