ChemSpider 2D Image | (6R)-7-Amino-8-oxo-3-[(1H-1,2,3-triazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C10H11N5O3S2

(6R)-7-Amino-8-oxo-3-[(1H-1,2,3-triazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC10H11N5O3S2
  • Average mass313.356 Da
  • Monoisotopic mass313.030334 Da
  • ChemSpider ID113060952

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(6R)-7-Amino-8-oxo-3-[(1H-1,2,3-triazol-5-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R)-7-Amino-8-oxo-3-[(1H-1,2,3-triazol-5-ylsulfanyl)methyl]-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, 7-amino-8-oxo-3-[(1H-1,2,3-triazol-5-ylthio)methyl]-, (6R)- [ACD/Index Name]
Acide (6R)-7-amino-8-oxo-3-[(1H-1,2,3-triazol-5-ylsulfanyl)méthyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
37539-03-0 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 723.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.2±32.9 °C
Index of Refraction: 1.798
Molar Refractivity: 73.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.67
ACD/LogD (pH 5.5): -3.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 176 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 127.3±5.0 dyne/cm
Molar Volume: 173.2±5.0 cm3

Click to predict properties on the Chemicalize site


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