ChemSpider 2D Image | AMB butanoic acid metabolite | C18H25N3O3

AMB butanoic acid metabolite

  • Molecular FormulaC18H25N3O3
  • Average mass331.409 Da
  • Monoisotopic mass331.189606 Da
  • ChemSpider ID90606572

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1890250-16-4 [RN]
AMB butanoic acid metabolite
L-Valine, N-[(1-pentyl-1H-indazol-3-yl)carbonyl]- [ACD/Index Name]
N-[(1-Pentyl-1H-indazol-3-yl)carbonyl]-L-valin [German] [ACD/IUPAC Name]
N-[(1-Pentyl-1H-indazol-3-yl)carbonyl]-L-valine [ACD/IUPAC Name]
N-[(1-Pentyl-1H-indazol-3-yl)carbonyl]-L-valine [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 572.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 300.1±24.6 °C
Index of Refraction: 1.588
Molar Refractivity: 92.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 9.84
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 44.0±7.0 dyne/cm
Molar Volume: 274.8±7.0 cm3

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