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Chemical structure of Acenocoumarol-d4

GC49614

Acenocoumarol-d4

Also known as 4-hydroxy-3-[3-oxo-1-(2,3,5,6-tetradeuterio-4-nitrophenyl)butyl]chromen-2-one

Acenocoumarol-d4 is deuterium labeled Acenocoumarol

ChemicalCAS2937878-24-3MW357.4FormulaC19H11D4NO6
CAS number
2937878-24-3
Molecular weight
357.4
Formula
C19H11D4NO6
Solubility
Acetonitrile: soluble,DMSO: soluble
InChIKey
VABCILAOYCMVPS-YKVCKAMESA-N
Catalogue number
GC49614
Brand
GLPBIO
Computed properties PubChem CID 126455953 · XLogP 2.5 · TPSA 109 Ų · H-bond donors 1
XLogP
2.5
TPSA
109 Ų
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
4
Heavy atoms
26

SMILES [2H]C1=C(C(=C(C(=C1C(CC(=O)C)C2=C(C3=CC=CC=C3OC2=O)O)[2H])[2H])[N+](=O)[O-])[2H]

Computed descriptors from PubChem (CID 126455953), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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