ChemSpider 2D Image | (5R,6R)-3-{[(Z)-2-Acetamidovinyl]sulfanyl}-7-oxo-6-[(1S)-1-(sulfooxy)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C13H16N2O8S2

(5R,6R)-3-{[(Z)-2-Acetamidovinyl]sulfanyl}-7-oxo-6-[(1S)-1-(sulfooxy)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC13H16N2O8S2
  • Average mass392.405 Da
  • Monoisotopic mass392.034790 Da
  • ChemSpider ID68026758

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5R,6R)-3-{[(Z)-2-Acetamidovinyl]sulfanyl}-7-oxo-6-[(1S)-1-(sulfooxy)ethyl]-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(5R,6R)-3-{[(Z)-2-Acetamidovinyl]sulfanyl}-7-oxo-6-[(1S)-1-(sulfooxy)ethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[(Z)-2-(acetylamino)ethenyl]thio]-7-oxo-6-[(1S)-1-(sulfooxy)ethyl]-, (5R,6R)- [ACD/Index Name]
Acide (5R,6R)-3-{[(Z)-2-acétamidovinyl]sulfanyl}-7-oxo-6-[(1S)-1-(sulfooxy)éthyl]-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
115730-78-4 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 87.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.51
ACD/LogD (pH 5.5): -6.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 85.8±5.0 dyne/cm
Molar Volume: 233.3±5.0 cm3

Click to predict properties on the Chemicalize site


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