ChemSpider 2D Image | 3-{[12-Fluoro-5-isobutyl-1-(3-pyridinylcarbonyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]carbonyl}-2,2-dimethylcyclopropanecarboxylic acid | C30H39FN4O4

3-{[12-Fluoro-5-isobutyl-1-(3-pyridinylcarbonyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]carbonyl}-2,2-dimethylcyclopropanecarboxylic acid

  • Molecular FormulaC30H39FN4O4
  • Average mass538.654 Da
  • Monoisotopic mass538.295532 Da
  • ChemSpider ID77200934

More details:

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

3-{[12-Fluor-5-isobutyl-1-(3-pyridinylcarbonyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]carbonyl}-2,2-dimethylcyclopropancarbonsäure [German] [ACD/IUPAC Name]
3-{[12-Fluoro-5-isobutyl-1-(3-pyridinylcarbonyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]carbonyl}-2,2-dimethylcyclopropanecarboxylic acid [ACD/IUPAC Name]
Acide 3-{[12-fluoro-5-isobutyl-1-(3-pyridinylcarbonyl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododécin-9(2H)-yl]carbonyl}-2,2-diméthylcyclopropanecarboxylique [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 3-[[12-fluoro-1,3,4,5,6,7,8,10-octahydro-5-(2-methylpropyl)-1-(3-pyridinylcarbonyl)-1,5,9-benzotriazacyclododecin-9(2H)-yl]carbonyl]-2,2-dimethyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 719.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 388.8±32.9 °C
Index of Refraction: 1.557
Molar Refractivity: 145.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.91
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.89
Polar Surface Area: 94 Å2
Polarizability: 57.8±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 452.5±3.0 cm3

Click to predict properties on the Chemicalize site


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