ChemSpider 2D Image | Ethyl 4-(4-{[5-(3-chlorobenzyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)-1-piperazinecarboxylate | C27H29ClN6O3S

Ethyl 4-(4-{[5-(3-chlorobenzyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)-1-piperazinecarboxylate

  • Molecular FormulaC27H29ClN6O3S
  • Average mass553.076 Da
  • Monoisotopic mass552.171021 Da
  • ChemSpider ID4922698

More details:

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

1-Piperazinecarboxylic acid, 4-[4-[[5-[(3-chlorophenyl)methyl]-5H-1,2,4-triazino[5,6-b]indol-3-yl]thio]-1-oxobutyl]-, ethyl ester [ACD/Index Name]
4-(4-{[5-(3-Chlorobenzyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(4-{[5-(3-chlorobenzyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(4-{[5-(3-chlorbenzyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)-1-piperazincarboxylat [German] [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: 731.7±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.3±35.7 °C
Index of Refraction: 1.689
Molar Refractivity: 150.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6803.81
ACD/KOC (pH 5.5): 19258.62
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6828.36
ACD/KOC (pH 7.4): 19328.10
Polar Surface Area: 119 Å2
Polarizability: 59.7±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 394.5±7.0 cm3

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