ChemSpider 2D Image | (2S,5R,6R)-3-Methyl-3-(~2~H_3_)methyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C16H15D3N2O5S

(2S,5R,6R)-3-Methyl-3-(2H3)methyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC16H15D3N2O5S
  • Average mass353.408 Da
  • Monoisotopic mass353.112457 Da
  • ChemSpider ID9167012

  • 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

(2S,5R,6R)-3-Methyl-3-(2H3)methyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,5R,6R)-3-Methyl-3-(2H3)methyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-methyl-3-(methyl-d3)-7-oxo-6-[(2-phenoxyacetyl)amino]-, (2S,5R,6R)- [ACD/Index Name]
Acide (2S,5R,6R)-3-méthyl-3-(2H3)méthyl-7-oxo-6-[(2-phénoxyacétyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 681.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 365.9±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 241.2±5.0 cm3

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