ChemSpider 2D Image | MDMB-FUBINACA metabolite M1 | C21H22FN3O3

MDMB-FUBINACA metabolite M1

  • Molecular FormulaC21H22FN3O3
  • Average mass383.416 Da
  • Monoisotopic mass383.164520 Da
  • ChemSpider ID57621604

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Valine, N-[[1-[(4-fluorophenyl)methyl]-1H-indazol-3-yl]carbonyl]-3-methyl- [ACD/Index Name]
MDMB-FUBINACA metabolite M1
N-{[1-(4-Fluorbenzyl)-1H-indazol-3-yl]carbonyl}-3-methyl-L-valin [German] [ACD/IUPAC Name]
N-{[1-(4-Fluorobenzyl)-1H-indazol-3-yl]carbonyl}-3-methyl-L-valine [ACD/IUPAC Name]
N-{[1-(4-Fluorobenzyl)-1H-indazol-3-yl]carbonyl}-3-méthyl-L-valine [French] [ACD/IUPAC Name]
(S)-2-(1-(4-fluorobenzyl)-1H-indazole-3-carboxamido)-3,3-dimethylbutanoic acid
(S)-2-(1-(4-fluorobenzyl)-1H-indazole-3-carboxamido)-3,3-dimethylbutanoicacid
2693397-47-4 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 640.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 341.0±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.33
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 302.7±7.0 cm3

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