ChemSpider 2D Image | 3-({2-[(E)-(Aminomethylene)amino]ethyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C12H17N3O4S

3-({2-[(E)-(Aminomethylene)amino]ethyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC12H17N3O4S
  • Average mass299.346 Da
  • Monoisotopic mass299.093964 Da
  • ChemSpider ID110806307

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[2-[[(1E)-aminomethylene]amino]ethyl]thio]-6-[(1R)-1-hydroxyethyl]-7-oxo- [ACD/Index Name]
3-({2-[(E)-(Aminomethylen)amino]ethyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
3-({2-[(E)-(Aminomethylene)amino]ethyl}sulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-({2-[(E)-(aminométhylène)amino]éthyl}sulfanyl)-6-[(1R)-1-hydroxyéthyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 567.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.8±6.0 kJ/mol
Flash Point: 296.9±32.9 °C
Index of Refraction: 1.721
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -2.29
ACD/LogD (pH 5.5): -3.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 142 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 71.0±7.0 dyne/cm
Molar Volume: 183.9±7.0 cm3

Click to predict properties on the Chemicalize site


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