ChemSpider 2D Image | lubabegron | C29H29N3O3S

lubabegron

  • Molecular FormulaC29H29N3O3S
  • Average mass499.624 Da
  • Monoisotopic mass499.192963 Da
  • ChemSpider ID28536141

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-{4-[2-({(2S)-2-Hydroxy-3-[2-(2-thienyl)phenoxy]propyl}amino)-2-methylpropyl]phenoxy}nicotinonitril [German] [ACD/IUPAC Name]
2-{4-[2-({(2S)-2-Hydroxy-3-[2-(2-thienyl)phenoxy]propyl}amino)-2-methylpropyl]phenoxy}nicotinonitrile [ACD/IUPAC Name]
2-{4-[2-({(2S)-2-Hydroxy-3-[2-(2-thiényl)phénoxy]propyl}amino)-2-méthylpropyl]phénoxy}nicotinonitrile [French] [ACD/IUPAC Name]
391920-32-4 [RN]
3-Pyridinecarbonitrile, 2-[4-[2-[[(2S)-2-hydroxy-3-[2-(2-thienyl)phenoxy]propyl]amino]-2-methylpropyl]phenoxy]- [ACD/Index Name]
lubabegron [INN] [USAN]
lubabegrón [Spanish] [INN]
lubabégron [French] [INN]
lubabegronum [Latin] [INN]
LY488756
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 681.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.0±3.0 kJ/mol
Flash Point: 366.0±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 142.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 2.25
ACD/KOC (pH 5.5): 8.88
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 45.51
ACD/KOC (pH 7.4): 179.43
Polar Surface Area: 116 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 392.0±5.0 cm3

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