ChemSpider 2D Image | nitrocefin | C21H16N4O8S2

nitrocefin

  • Molecular FormulaC21H16N4O8S2
  • Average mass516.504 Da
  • Monoisotopic mass516.040955 Da
  • ChemSpider ID29272115

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(6R,7R)-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]
(6R,7R)-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-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-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]
nitrocefin [BAN]
(6R,7R)-7-[[(E)-4-(2,4-Dinitrophenyl)-2-(2-thienyl)but-3-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
MFCD00864896

    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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