ChemSpider 2D Image | 7-{[(1Z)-5-Amino-1,6,6-trihydroxy-1,5-hexadien-1-yl]amino}-3-{[(1-hydroxyvinyl)oxy]methyl}-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C17H23N3O9S

7-{[(1Z)-5-Amino-1,6,6-trihydroxy-1,5-hexadien-1-yl]amino}-3-{[(1-hydroxyvinyl)oxy]methyl}-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC17H23N3O9S
  • Average mass445.444 Da
  • Monoisotopic mass445.115509 Da
  • ChemSpider ID95553158

More details:

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

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(1Z)-5-amino-1,6,6-trihydroxy-1,5-hexadien-1-yl]amino]-3-[[(1-hydroxyethenyl)oxy]methyl]-7-methoxy-8-oxo- [ACD/Index Name]
7-{[(1Z)-5-Amino-1,6,6-trihydroxy-1,5-hexadien-1-yl]amino}-3-{[(1-hydroxyvinyl)oxy]methyl}-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
7-{[(1Z)-5-Amino-1,6,6-trihydroxy-1,5-hexadien-1-yl]amino}-3-{[(1-hydroxyvinyl)oxy]methyl}-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
Acide 7-{[(1Z)-5-amino-1,6,6-trihydroxy-1,5-hexadién-1-yl]amino}-3-{[(1-hydroxyvinyl)oxy]méthyl}-7-méthoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 940.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.3±6.0 kJ/mol
Flash Point: 522.6±34.3 °C
Index of Refraction: 1.706
Molar Refractivity: 105.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -2.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 220 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 96.6±5.0 dyne/cm
Molar Volume: 270.7±5.0 cm3

Click to predict properties on the Chemicalize site


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