ChemSpider 2D Image | (2S,3aS,7aS)-1-(~2~H_3_)Ethanoyloctahydro-1H-indole-2-carboxylic acid | C11H14D3NO3

(2S,3aS,7aS)-1-(2H3)Ethanoyloctahydro-1H-indole-2-carboxylic acid

  • Molecular FormulaC11H14D3NO3
  • Average mass214.276 Da
  • Monoisotopic mass214.139679 Da
  • ChemSpider ID58784670

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2S,3aS,7aS)-1-(2H3)Ethanoyloctahydro-1H-indol-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3aS,7aS)-1-(2H3)Ethanoyloctahydro-1H-indole-2-carboxylic acid [ACD/IUPAC Name]
1H-Indole-2-carboxylic acid, octahydro-1-(1-oxoethyl-2,2,2-d3)-, (2S,3aS,7aS)- [ACD/Index Name]
Acide (2S,3aS,7aS)-1-(2H3)éthanoyloctahydro-1H-indole-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 415.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±6.0 kJ/mol
Flash Point: 204.9±24.0 °C
Index of Refraction: 1.526
Molar Refractivity: 53.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): -0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.24
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 175.3±3.0 cm3

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