ChemSpider 2D Image | (4Z)-2-Amino-5-({(1E)-3-[(5-bromo-2,3-dihydroxyphenyl)sulfanyl]-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadiene-1,1,5-triol | C16H20BrN3O8S

(4Z)-2-Amino-5-({(1E)-3-[(5-bromo-2,3-dihydroxyphenyl)sulfanyl]-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadiene-1,1,5-triol

  • Molecular FormulaC16H20BrN3O8S
  • Average mass494.314 Da
  • Monoisotopic mass493.015442 Da
  • ChemSpider ID95704993

More details:

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

(4Z)-2-Amino-5-({(1E)-3-[(5-brom-2,3-dihydroxyphenyl)sulfanyl]-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadien-1,1,5-triol [German] [ACD/IUPAC Name]
(4Z)-2-Amino-5-({(1E)-3-[(5-bromo-2,3-dihydroxyphenyl)sulfanyl]-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propen-2-yl}amino)-1,4-pentadiene-1,1,5-triol [ACD/IUPAC Name]
(4Z)-2-Amino-5-({(1E)-3-[(5-bromo-2,3-dihydroxyphényl)sulfanyl]-1-[(2,2-dihydroxyvinyl)amino]-1-hydroxy-1-propén-2-yl}amino)-1,4-pentadiène-1,1,5-triol [French] [ACD/IUPAC Name]
1,4-Pentadiene-1,1,5-triol, 2-amino-5-[[(E)-1-[[(5-bromo-2,3-dihydroxyphenyl)thio]methyl]-2-[(2,2-dihydroxyethenyl)amino]-2-hydroxyethenyl]amino]-, (4Z)- [ACD/Index Name]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 843.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.4±3.0 kJ/mol
Flash Point: 463.6±34.3 °C
Index of Refraction: 1.834
Molar Refractivity: 110.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 12
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.38
ACD/LogD (pH 7.4): -0.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.96
Polar Surface Area: 237 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 136.3±5.0 dyne/cm
Molar Volume: 250.1±5.0 cm3

Click to predict properties on the Chemicalize site


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