ChemSpider 2D Image | (6R,7S)-7-{[(2R)-2-Ammonio-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(2H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C18H18N6O5S2

(6R,7S)-7-{[(2R)-2-Ammonio-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(2H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC18H18N6O5S2
  • Average mass462.503 Da
  • Monoisotopic mass462.078003 Da
  • ChemSpider ID62380174

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6R,7S)-7-{[(2R)-2-Ammonio-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(2H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(6R,7S)-7-{[(2R)-2-Ammonio-2-(4-hydroxyphenyl)acetyl]amino}-8-oxo-3-[(2H-1,2,3-triazol-4-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
(6R,7S)-7-{[(2R)-2-Ammonio-2-(4-hydroxyphényl)acétyl]amino}-8-oxo-3-[(2H-1,2,3-triazol-4-ylsulfanyl)méthyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate [French] [ACD/IUPAC Name]
Benzenemethanaminium, α-[[[(6R,7S)-2-carboxy-8-oxo-3-[(2H-1,2,3-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]carbonyl]-4-hydroxy-, inner salt, (αR)- [ACD/Index Name]

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

Density:
Boiling Point: 948.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.6±3.0 kJ/mol
Flash Point: 527.2±34.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -3.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 230 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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