ChemSpider 2D Image | 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[4-(1-ethylsulfinylethyl)-3-methyl-5-oxo-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-[4-(1-ethylsulfinylethyl)-3-methyl-5-oxo-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid | C37H48N4O8S2

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[4-(1-ethylsulfinylethyl)-3-methyl-5-oxo-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-[4-(1-ethylsulfinylethyl)-3-methyl-5-oxo-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

  • Molecular FormulaC37H48N4O8S2
  • Average mass740.929 Da
  • Monoisotopic mass740.291382 Da
  • ChemSpider ID8254259
  • Double-bond stereo - Double-bond stereo


More details:






Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1078.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 165.7±3.0 kJ/mol
Flash Point: 605.9±34.3 °C
Index of Refraction: 1.669
Molar Refractivity: 201.5±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): -3.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 237 Å2
Polarizability: 79.9±0.5 10-24cm3
Surface Tension: 72.2±3.0 dyne/cm
Molar Volume: 539.9±3.0 cm3

Click to predict properties on the Chemicalize site






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