ChemSpider 2D Image | (1S,9S,13E)-1-Amino-13-[(2,2,2-~2~H_3_)ethylidene]-11-(~2~H_3_)methyl-6-azatricyclo[7.3.1.0~2,7~]trideca-2(7),3,10-trien-5-one | C15H12D6N2O

(1S,9S,13E)-1-Amino-13-[(2,2,2-2H3)ethylidene]-11-(2H3)methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

  • Molecular FormulaC15H12D6N2O
  • Average mass248.353 Da
  • Monoisotopic mass248.179581 Da
  • ChemSpider ID107450061
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(1S,9S,13E)-1-Amino-13-[(2,2,2-2H3)ethyliden]-11-(2H3)methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-on [German] [ACD/IUPAC Name]
(1S,9S,13E)-1-Amino-13-[(2,2,2-2H3)ethylidene]-11-(2H3)methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one [ACD/IUPAC Name]
(1S,9S,13E)-1-Amino-13-[(2,2,2-2H3)éthylidène]-11-(2H3)méthyl-6-azatricyclo[7.3.1.02,7]tridéca-2(7),3,10-trién-5-one [French] [ACD/IUPAC Name]
5,9-Methanocycloocta[b]pyridin-2(1H)-one, 5-amino-11-(ethylidene-2,2,2-d3)-5,6,9,10-tetrahydro-7-(methyl-d3)-, (5S,9S,11E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 505.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.2±30.1 °C
Index of Refraction: 1.626
Molar Refractivity: 71.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): -1.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.82
Polar Surface Area: 55 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 201.8±5.0 cm3

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