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Search term: 62285047 (Found by CSID)
ChemSpider 2D Image | emodacidamide A | C21H19NO8

emodacidamide A

  • Molecular FormulaC21H19NO8
  • Average mass413.378 Da
  • Monoisotopic mass413.111053 Da
  • ChemSpider ID62285047

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

emodacidamide A
L-Valine, N-[(9,10-dihydro-4,5,7-trihydroxy-9,10-dioxo-2-anthracenyl)carbonyl]-, methyl ester [ACD/Index Name]
Methyl N-[(4,5,7-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl)carbonyl]-L-valinate [ACD/IUPAC Name]
Methyl-N-[(4,5,7-trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenyl)carbonyl]-L-valinat [German] [ACD/IUPAC Name]
N-[(4,5,7-Trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracényl)carbonyl]-L-valinate de méthyle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 648.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 345.7±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 193.31
ACD/KOC (pH 5.5): 1217.59
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.36
Polar Surface Area: 150 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 281.5±3.0 cm3

Click to predict properties on the Chemicalize site


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