ChemSpider 2D Image | 4-[4-(4-Aminophenyl)-1,3-butadiyn-1-yl]-N-[(2S,3S)-3-hydroxy-1-nitroso-1-oxo-2-butanyl]benzamide | C21H17N3O4

4-[4-(4-Aminophenyl)-1,3-butadiyn-1-yl]-N-[(2S,3S)-3-hydroxy-1-nitroso-1-oxo-2-butanyl]benzamide

  • Molecular FormulaC21H17N3O4
  • Average mass375.377 Da
  • Monoisotopic mass375.121918 Da
  • ChemSpider ID26327118
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

4-[4-(4-Aminophenyl)-1,3-butadiin-1-yl]-N-[(2S,3S)-3-hydroxy-1-nitroso-1-oxo-2-butanyl]benzamid [German] [ACD/IUPAC Name]
4-[4-(4-Aminophenyl)-1,3-butadiyn-1-yl]-N-[(2S,3S)-3-hydroxy-1-nitroso-1-oxo-2-butanyl]benzamide [ACD/IUPAC Name]
4-[4-(4-Aminophényl)-1,3-butadiyn-1-yl]-N-[(2S,3S)-3-hydroxy-1-nitroso-1-oxo-2-butanyl]benzamide [French] [ACD/IUPAC Name]
4-[4-(4-Aminophenyl)buta-1,3-Diyn-1-Yl]-N-[(2s,3s)-3-Hydroxy-1-Nitroso-1-Oxobutan-2-Yl]benzamide
Benzamide, 4-[4-(4-aminophenyl)-1,3-butadiyn-1-yl]-N-[(1S,2S)-2-hydroxy-1-(nitrosocarbonyl)propyl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 105.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 87.35
ACD/KOC (pH 5.5): 852.17
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 87.77
ACD/KOC (pH 7.4): 856.31
Polar Surface Area: 122 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 307.9±7.0 cm3

Click to predict properties on the Chemicalize site






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