ChemSpider 2D Image | (8aS)-5-Oxo-2,4,5,7,8,8a,9,10-octahydro-1H-4,6,8,10a-tetraazacyclopenta[cd]pyrene-1-carboxylic acid | C15H14N4O3

(8aS)-5-Oxo-2,4,5,7,8,8a,9,10-octahydro-1H-4,6,8,10a-tetraazacyclopenta[cd]pyrene-1-carboxylic acid

  • Molecular FormulaC15H14N4O3
  • Average mass298.297 Da
  • Monoisotopic mass298.106598 Da
  • ChemSpider ID28284374

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(8aS)-5-Oxo-2,4,5,7,8,8a,9,10-octahydro-1H-4,6,8,10a-tetraazacyclopenta[cd]pyren-1-carbonsäure [German] [ACD/IUPAC Name]
(8aS)-5-Oxo-2,4,5,7,8,8a,9,10-octahydro-1H-4,6,8,10a-tetraazacyclopenta[cd]pyrene-1-carboxylic acid [ACD/IUPAC Name]
1H-4,6,8,10a-Tetraazacyclopenta[cd]pyrene-1-carboxylic acid, 2,4,5,7,8,8a,9,10-octahydro-5-oxo-, (8aS)- [ACD/Index Name]
Acide (8aS)-5-oxo-2,4,5,7,8,8a,9,10-octahydro-1H-4,6,8,10a-tétraazacyclopenta[cd]pyrène-1-carboxylique [French] [ACD/IUPAC Name]
sanguinone A

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

Density: 2.0±0.1 g/cm3
Boiling Point: 715.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 386.6±35.7 °C
Index of Refraction: 2.009
Molar Refractivity: 74.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 100.9±7.0 dyne/cm
Molar Volume: 148.3±7.0 cm3

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