ChemSpider 2D Image | Methyl 1-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-5-oxoprolinate | C20H18Br3NO7

Methyl 1-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-5-oxoprolinate

  • Molecular FormulaC20H18Br3NO7
  • Average mass624.071 Da
  • Monoisotopic mass620.863342 Da
  • ChemSpider ID9494529

More details:

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

1-[3-Bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-5-oxoprolinate de méthyle [French] [ACD/IUPAC Name]
Methyl 1-[3-bromo-2-(2,3-dibromo-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-5-oxoprolinate [ACD/IUPAC Name]
Methyl-1-[3-brom-2-(2,3-dibrom-4,5-dihydroxybenzyl)-4,5-dihydroxybenzyl]-5-oxoprolinat [German] [ACD/IUPAC Name]
Proline, 1-[[3-bromo-2-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-4,5-dihydroxyphenyl]methyl]-5-oxo-, methyl ester [ACD/Index Name]
ent-yahazunol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL455861/

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

Density: 2.0±0.1 g/cm3
Boiling Point: 736.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 399.3±32.9 °C
Index of Refraction: 1.706
Molar Refractivity: 122.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1260.16
ACD/KOC (pH 5.5): 5749.02
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 648.38
ACD/KOC (pH 7.4): 2957.99
Polar Surface Area: 128 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 79.0±3.0 dyne/cm
Molar Volume: 313.9±3.0 cm3

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