ChemSpider 2D Image | topaquinone | C9H9NO5

topaquinone

  • Molecular FormulaC9H9NO5
  • Average mass211.171 Da
  • Monoisotopic mass211.048065 Da
  • ChemSpider ID16744234

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,4-Cyclohexadiene-1-propanoic acid, α-amino-4-hydroxy-3,6-dioxo-, (S)-
1,4-Cyclohexadiene-1-propanoic acid, α-amino-4-hydroxy-3,6-dioxo-, (αS)- [ACD/Index Name]
3-(4-Hydroxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-L-alanin [German] [ACD/IUPAC Name]
3-(4-Hydroxy-3,6-dioxo-1,4-cyclohexadien-1-yl)-L-alanine [ACD/IUPAC Name]
3-(4-Hydroxy-3,6-dioxo-1,4-cyclohexadién-1-yl)-L-alanine [French] [ACD/IUPAC Name]
topaquinone
(2S)-2-amino-3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid
(S)-α-amino-4-hydroxy-3,6-dioxo-1,4-cyclohexadiene-1-propanoic acid
3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-L-alanine
64192-68-3 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 446.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.4±6.0 kJ/mol
Flash Point: 224.0±28.7 °C
Index of Refraction: 1.645
Molar Refractivity: 47.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -4.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 90.0±3.0 dyne/cm
Molar Volume: 131.8±3.0 cm3

Click to predict properties on the Chemicalize site


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