ChemSpider 2D Image | 1-(2-{4-[(3-Fluorophenyl)acetyl]-1,4-diazepan-1-yl}-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylic acid | C18H20FN5O4

1-(2-{4-[(3-Fluorophenyl)acetyl]-1,4-diazepan-1-yl}-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylic acid

  • Molecular FormulaC18H20FN5O4
  • Average mass389.381 Da
  • Monoisotopic mass389.149933 Da
  • ChemSpider ID57796068

More details:

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

1-(2-{4-[(3-Fluorophenyl)acetyl]-1,4-diazepan-1-yl}-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylic acid [ACD/IUPAC Name]
1-(2-{4-[(3-Fluorphenyl)acetyl]-1,4-diazepan-1-yl}-2-oxoethyl)-1H-1,2,3-triazol-4-carbonsäure [German] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-[2-[4-[2-(3-fluorophenyl)acetyl]hexahydro-1H-1,4-diazepin-1-yl]-2-oxoethyl]- [ACD/Index Name]
Acide 1-(2-{4-[2-(3-fluorophényl)acétyl]-1,4-diazépan-1-yl}-2-oxoéthyl)-1H-1,2,3-triazole-4-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 696.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.1±3.0 kJ/mol
Flash Point: 374.8±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 109 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 59.0±7.0 dyne/cm
Molar Volume: 270.5±7.0 cm3

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