ChemSpider 2D Image | SP7343-SP7964 | C19H27N5O5S2

SP7343-SP7964

  • Molecular FormulaC19H27N5O5S2
  • Average mass469.578 Da
  • Monoisotopic mass469.145355 Da
  • ChemSpider ID26329773
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

2-Pyrazinecarboxylic acid, 3-[[[trans-4-[[[2-[[2-(acetylamino)ethyl]dithio]ethyl]amino]carbonyl]cyclohexyl]amino]carbonyl]- [ACD/Index Name]
3-{[trans-4-({2-[(2-Acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}-2-pyrazincarbonsäure [German] [ACD/IUPAC Name]
3-{[trans-4-({2-[(2-Acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}-2-pyrazinecarboxylic acid [ACD/IUPAC Name]
Acide 3-{[trans-4-({2-[(2-acétamidoéthyl)disulfanyl]éthyl}carbamoyl)cyclohexyl]carbamoyl}-2-pyrazinecarboxylique [French] [ACD/IUPAC Name]
SP7343-SP7964
3-{[(1r,4r)-4-({2-[(2-acetamidoethyl)disulfanyl]ethyl}carbamoyl)cyclohexyl]carbamoyl}pyrazine-2-carboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 851.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 129.7±3.0 kJ/mol
Flash Point: 468.9±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 118.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -1.30
ACD/LogD (pH 5.5): -2.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 201 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 72.6±5.0 dyne/cm
Molar Volume: 338.4±5.0 cm3

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