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Search term: YKFLNSYWPDARTR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2,2',2'',2'''-[12-(4-Nitrobenzyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetrayl]tetraacetic acid | C24H35N5O10

2,2',2'',2'''-[12-(4-Nitrobenzyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetrayl]tetraacetic acid

  • Molecular FormulaC24H35N5O10
  • Average mass553.562 Da
  • Monoisotopic mass553.238403 Da
  • ChemSpider ID115870

More details:

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

1,4,7,10-Tetraazacyclotridecane-1,4,7,10-tetraacetic acid, 12-[(4-nitrophenyl)methyl]- [ACD/Index Name]
2,2',2'',2'''-[12-(4-Nitrobenzyl)-1,4,7,10-tetraazacyclotridecan-1,4,7,10-tetrayl]tetraessigsäure [German] [ACD/IUPAC Name]
2,2',2'',2'''-[12-(4-Nitrobenzyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetrayl]tetraacetic acid [ACD/IUPAC Name]
Acide 2,2',2'',2'''-[12-(4-nitrobenzyl)-1,4,7,10-tétraazacyclotridécane-1,4,7,10-tétrayl]tetraacétique [French] [ACD/IUPAC Name]
1,4,7,10-Tetraazacyclotridecane-1,4,7,10-tetraacetic acid, 12-((4-nitrophenyl)methyl)-
12-((4-Nitrophenyl)methyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetraacetic acid
12-(4-nitrobenzyl)-1,4,7,10-tetraazacyclotridecane-1,4,7,10-tetraacetic acid
128924-91-4 [RN]
12-Nbtcta

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

Density: 1.3±0.1 g/cm3
Boiling Point: 826.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.9±3.0 kJ/mol
Flash Point: 453.7±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 135.0±0.3 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.95
ACD/LogD (pH 5.5): -3.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 413.8±3.0 cm3

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