ChemSpider 2D Image | 8-Hydroxy-7-{[(2E)-1-hydroxy-2-{[(4-hydroxy-6-methyl-3-pyridinyl)carbonyl]imino}-2-(4-hydroxyphenyl)ethyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]octa-2,7-dien e-2-carboxylic acid | C25H24N8O7S2

8-Hydroxy-7-{[(2E)-1-hydroxy-2-{[(4-hydroxy-6-methyl-3-pyridinyl)carbonyl]imino}-2-(4-hydroxyphenyl)ethyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]octa-2,7-dien e-2-carboxylic acid

  • Molecular FormulaC25H24N8O7S2
  • Average mass612.638 Da
  • Monoisotopic mass612.120911 Da
  • ChemSpider ID95758654

  • 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, 8-hydroxy-7-[[(2E)-1-hydroxy-2-[[(4-hydroxy-6-methyl-3-pyridinyl)carbonyl]imino]-2-(4-hydroxyphenyl)ethyl]amino]-3-[[(1-methyl-1H-tetrazol-5 -yl)thio]methyl]- [ACD/Index Name]
8-Hydroxy-7-{[(2E)-1-hydroxy-2-{[(4-hydroxy-6-methyl-3-pyridinyl)carbonyl]imino}-2-(4-hydroxyphenyl)ethyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]octa-2,7-dien -2-carbonsäure [German] [ACD/IUPAC Name]
8-Hydroxy-7-{[(2E)-1-hydroxy-2-{[(4-hydroxy-6-methyl-3-pyridinyl)carbonyl]imino}-2-(4-hydroxyphenyl)ethyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-5-thia-1-azabicyclo[4.2.0]octa-2,7-dien e-2-carboxylic acid [ACD/IUPAC Name]
Acide 8-hydroxy-7-{[(2E)-1-hydroxy-2-{[(4-hydroxy-6-méthyl-3-pyridinyl)carbonyl]imino}-2-(4-hydroxyphényl)éthyl]amino}-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: 1023.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 156.7±3.0 kJ/mol
Flash Point: 573.0±37.1 °C
Index of Refraction: 1.822
Molar Refractivity: 152.5±0.5 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.07
ACD/LogD (pH 5.5): -0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 270 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 83.2±7.0 dyne/cm
Molar Volume: 349.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement