ChemSpider 2D Image | 5-[4-(Methylsulfonyl)-2-nitrophenyl]-7-thioxo-7,8-dihydropyrimido[4,5-d]pyrimidin-4(3H)-one | C13H9N5O5S2

5-[4-(Methylsulfonyl)-2-nitrophenyl]-7-thioxo-7,8-dihydropyrimido[4,5-d]pyrimidin-4(3H)-one

  • Molecular FormulaC13H9N5O5S2
  • Average mass379.371 Da
  • Monoisotopic mass379.004517 Da
  • ChemSpider ID102595808

More details:

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

5-[4-(Methylsulfonyl)-2-nitrophenyl]-7-thioxo-7,8-dihydropyrimido[4,5-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
5-[4-(Methylsulfonyl)-2-nitrophenyl]-7-thioxo-7,8-dihydropyrimido[4,5-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
5-[4-(Méthylsulfonyl)-2-nitrophényl]-7-thioxo-7,8-dihydropyrimido[4,5-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Pyrimido[4,5-d]pyrimidin-4(3H)-one, 7,8-dihydro-5-[4-(methylsulfonyl)-2-nitrophenyl]-7-thioxo- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.830
Molar Refractivity: 90.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.79
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.30
ACD/LogD (pH 7.4): -2.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 186 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 84.6±7.0 dyne/cm
Molar Volume: 205.9±7.0 cm3

Click to predict properties on the Chemicalize site


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