ChemSpider 2D Image | (2S)-2-(Nitroamino)-3-[4-(phosphonooxy)phenyl]propanoic acid | C9H11N2O8P

(2S)-2-(Nitroamino)-3-[4-(phosphonooxy)phenyl]propanoic acid

  • Molecular FormulaC9H11N2O8P
  • Average mass306.166 Da
  • Monoisotopic mass306.025299 Da
  • ChemSpider ID65998647

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-(Nitroamino)-3-[4-(phosphonooxy)phenyl]propanoic acid [ACD/IUPAC Name]
(2S)-2-(Nitroamino)-3-[4-(phosphonooxy)phenyl]propansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-(nitroamino)-3-[4-(phosphonooxy)phényl]propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, α-(nitroamino)-4-(phosphonooxy)-, (αS)- [ACD/Index Name]
phospho-nitrotyrosine

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

Density: 1.7±0.1 g/cm3
Boiling Point: 615.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 326.3±34.3 °C
Index of Refraction: 1.616
Molar Refractivity: 63.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -5.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 172 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 84.5±3.0 dyne/cm
Molar Volume: 182.0±3.0 cm3

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