ChemSpider 2D Image | Methyl 3-({6-[(3-acetoxypropyl)amino]-7-nitro-2,1,3-benzoxadiazol-4-yl}sulfanyl)propanoate | C15H18N4O7S

Methyl 3-({6-[(3-acetoxypropyl)amino]-7-nitro-2,1,3-benzoxadiazol-4-yl}sulfanyl)propanoate

  • Molecular FormulaC15H18N4O7S
  • Average mass398.391 Da
  • Monoisotopic mass398.089630 Da
  • ChemSpider ID21472311

More details:

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

3-({6-[(3-Acétoxypropyl)amino]-7-nitro-2,1,3-benzoxadiazol-4-yl}sulfanyl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-({6-[(3-acetoxypropyl)amino]-7-nitro-2,1,3-benzoxadiazol-4-yl}sulfanyl)propanoate [ACD/IUPAC Name]
Methyl-3-({6-[(3-acetoxypropyl)amino]-7-nitro-2,1,3-benzoxadiazol-4-yl}sulfanyl)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-[[6-[[3-(acetyloxy)propyl]amino]-7-nitro-2,1,3-benzoxadiazol-4-yl]thio]-, methyl ester [ACD/Index Name]
methyl 3-[(6-{[3-(acetyloxy)propyl]amino}-7-nitro-2,1,3-benzoxadiazol-4-yl)thio]propanoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 594.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.6±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.50
ACD/KOC (pH 5.5): 761.52
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 74.50
ACD/KOC (pH 7.4): 761.52
Polar Surface Area: 175 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 69.6±5.0 dyne/cm
Molar Volume: 277.8±5.0 cm3

Click to predict properties on the Chemicalize site


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