ChemSpider 2D Image | CENTA | C21H17N3O8S3

CENTA

  • Molecular FormulaC21H17N3O8S3
  • Average mass535.570 Da
  • Monoisotopic mass535.017761 Da
  • ChemSpider ID117649

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7R)-3-{[(3-Carboxy-4-nitrophenyl)sulfanyl]methyl}-8-oxo-7-[(2-thienylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-3-{[(3-Carboxy-4-nitrophenyl)sulfanyl]methyl}-8-oxo-7-[(2-thienylacetyl)amino]-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-[[(3-carboxy-4-nitrophenyl)thio]methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-, (6R,7R)- [ACD/Index Name]
80072-86-2 [RN]
Acide (6R,7R)-3-{[(3-carboxy-4-nitrophényl)sulfanyl]méthyl}-8-oxo-7-{[2-(2-thiényl)acétyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
CENTA
(6R,7R)-3-[[(3-carboxy-4-nitrophenyl)thio]methyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-(((3-carboxy-4-nitrophenyl)thio)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6R-trans)-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 936.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.7±3.0 kJ/mol
Flash Point: 519.9±34.3 °C
Index of Refraction: 1.769
Molar Refractivity: 129.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.20
ACD/LogD (pH 5.5): -1.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 249 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 102.8±5.0 dyne/cm
Molar Volume: 310.8±5.0 cm3

Click to predict properties on the Chemicalize site


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