ChemSpider 2D Image | 7-{[(2E)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]imino}-1-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}-8-hydroxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]octa-2,7-die ne-2-carboxylic acid | C25H27N9O8S2

7-{[(2E)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]imino}-1-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}-8-hydroxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]octa-2,7-die ne-2-carboxylic acid

  • Molecular FormulaC25H27N9O8S2
  • Average mass645.667 Da
  • Monoisotopic mass645.142395 Da
  • ChemSpider ID95594652

  • Double-bond stereo - Double-bond stereo

More details:

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

5-Thia-1-azabicyclo[4.2.0]octa-2,7-diene-2-carboxylic acid, 7-[[(2E)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]imino]-1-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-8-hydroxy-3-[[(1-methyl-1H-tetrazol- 5-yl)thio]methyl]- [ACD/Index Name]
7-{[(2E)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]imino}-1-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}-8-hydroxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]octa-2,7-die n-2-carbonsäure [German] [ACD/IUPAC Name]
7-{[(2E)-2-{[(4-Ethyl-2,3-dioxo-1-piperazinyl)carbonyl]imino}-1-hydroxy-2-(4-hydroxyphenyl)ethyl]amino}-8-hydroxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]octa-2,7-die ne-2-carboxylic acid [ACD/IUPAC Name]
Acide 7-{[(2E)-2-{[(4-éthyl-2,3-dioxo-1-pipérazinyl)carbonyl]imino}-1-hydroxy-2-(4-hydroxyphényl)éthyl]amino}-8-hydroxy-3-{[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]méthyl}-5-thia-1-azabicyclo[4.2.0]octa-2 ,7-diène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 921.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.4±3.0 kJ/mol
Flash Point: 511.2±37.1 °C
Index of Refraction: 1.819
Molar Refractivity: 158.2±0.5 cm3
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.33
ACD/LogD (pH 5.5): -1.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 278 Å2
Polarizability: 62.7±0.5 10-24cm3
Surface Tension: 86.8±7.0 dyne/cm
Molar Volume: 363.7±7.0 cm3

Click to predict properties on the Chemicalize site


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