ChemSpider 2D Image | (7R)-3-(Acetoxymethyl)-7-[(cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C13H13N3O6S

(7R)-3-(Acetoxymethyl)-7-[(cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC13H13N3O6S
  • Average mass339.324 Da
  • Monoisotopic mass339.052490 Da
  • ChemSpider ID57426504

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(7R)-3-(Acetoxymethyl)-7-[(cyanacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(7R)-3-(Acetoxymethyl)-7-[(cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[(2-cyanoacetyl)amino]-8-oxo-, (7R)- [ACD/Index Name]
Acide (7R)-3-(acétoxyméthyl)-7-[(2-cyanoacétyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
(6R,7R)-3-[(Acetyloxy)methyl]-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
10206-21-0 [RN]
7-(2-Cyanoacetamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid acetate(ester)

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

Density: 1.6±0.1 g/cm3
Boiling Point: 757.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 120.1±6.0 kJ/mol
Flash Point: 412.0±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 76.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): -3.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 162 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 82.1±5.0 dyne/cm
Molar Volume: 213.3±5.0 cm3

Click to predict properties on the Chemicalize site


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