ChemSpider 2D Image | nitrocefin | C21H16N4O8S2

nitrocefin

  • Molecular FormulaC21H16N4O8S2
  • Average mass516.504 Da
  • Monoisotopic mass516.040955 Da
  • ChemSpider ID4940809
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(6R-(3(E),6a,7b))-3-(2-(2,4-Dinitrophenyl)ethenyl)-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
(6R,7R)-3-[(E)-2-(2,4-Dinitrophenyl)vinyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-3-[(E)-2-(2,4-Dinitrophenyl)vinyl]-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
41906-86-9 [RN]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-3-[(E)-2-(2,4-dinitrophényl)vinyl]-8-oxo-7-{[2-(2-thiényl)acétyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
EWP54G0J8F
nitrocefin [BAN]
(6R-(3(E),6α,7β))-3-(2-(2,4-Dinitrophenyl)ethenyl)-8-oxo-7-((2-thienylacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
(6R)-3-[(1E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7R-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 872.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.8±3.0 kJ/mol
Flash Point: 481.2±34.3 °C
Index of Refraction: 1.749
Molar Refractivity: 125.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.04
ACD/LogD (pH 5.5): -0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.75
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: 95.3±5.0 dyne/cm
Molar Volume: 307.7±5.0 cm3

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