ChemSpider 2D Image | (6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2-(~2~H_3_)methyl-2,3,6,9,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione | C22H16D3N3O4

(6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2-(2H3)methyl-2,3,6,9,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione

  • Molecular FormulaC22H16D3N3O4
  • Average mass392.422 Da
  • Monoisotopic mass392.156372 Da
  • ChemSpider ID113603792

  • 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

(6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2-(2H3)methyl-2,3,6,9,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indol-1,4-dion [German] [ACD/IUPAC Name]
(6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2-(2H3)methyl-2,3,6,9,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [ACD/IUPAC Name]
(6S,12aR)-6-(1,3-Benzodioxol-5-yl)-2-(2H3)méthyl-2,3,6,9,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione [French] [ACD/IUPAC Name]
Pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,9,12,12a-hexahydro-2-(methyl-d3)-, (6S,12aR)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 707.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.7±32.9 °C
Index of Refraction: 1.777
Molar Refractivity: 103.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.81
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.14
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.05
ACD/KOC (pH 7.4): 104.92
Polar Surface Area: 71 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 64.9±7.0 dyne/cm
Molar Volume: 248.4±7.0 cm3

Click to predict properties on the Chemicalize site


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