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-[(4-methyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]o cta-2,7-diene-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-[(4-methyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]o cta-2,7-diene-2-carboxylic acid

  • Molecular FormulaC25H27N9O8S2
  • Average mass645.667 Da
  • Monoisotopic mass645.142395 Da
  • ChemSpider ID95761864

  • 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, 3-[(4,5-dihydro-4-methyl-5-thioxo-1H-tetrazol-1-yl)methyl]-7-[[(2E)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]imino]-1-hydroxy-2-(4-hydr oxyphenyl)ethyl]amino]-8-hydroxy- [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-[(4-methyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]o cta-2,7-dien-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-[(4-methyl-5-thioxo-4,5-dihydro-1H-tetrazol-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]o cta-2,7-diene-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-[(4-méthyl-5-thioxo-4,5-dihydro-1H-tétrazol-1-yl)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: 853.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.0±3.0 kJ/mol
Flash Point: 470.0±37.1 °C
Index of Refraction: 1.821
Molar Refractivity: 158.6±0.5 cm3
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 272 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 84.6±7.0 dyne/cm
Molar Volume: 364.0±7.0 cm3

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