ChemSpider 2D Image | (5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-({2-[(iminomethyl)amino](~2~H_4_)ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C12H13D4N3O4S

(5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-({2-[(iminomethyl)amino](2H4)ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC12H13D4N3O4S
  • Average mass303.371 Da
  • Monoisotopic mass303.119080 Da
  • ChemSpider ID114392975

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-({2-[(iminomethyl)amino](2H4)ethyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(5R,6S)-6-[(1R)-1-Hydroxyethyl]-3-({2-[(iminomethyl)amino](2H4)ethyl}sulfanyl)-7-oxo-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, 6-[(1R)-1-hydroxyethyl]-3-[[2-[(iminomethyl)amino]ethyl-1,1,2,2-d4]thio]-7-oxo-, (5R,6S)- [ACD/Index Name]
Acide (5R,6S)-6-[(1R)-1-hydroxyéthyl]-3-({2-[(iminométhyl)amino](2H4)éthyl}sulfanyl)-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: 530.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.7±6.0 kJ/mol
Flash Point: 274.5±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: 7
#Rule of 5 Violations: 0
ACD/LogP: -2.78
ACD/LogD (pH 5.5): -3.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 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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