SMILES:
CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3(Br)C(F)CC12CMolecular Processing
Molecular formula
C21H28BrFO3
Molecular weight
427.35
Exact mass
426.1206
XLogP
4.92
TPSA
43.37
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
26
Rings
4
Aromatic rings
0
Saturated rings
3
Aliphatic rings
4
Stereo centers
7
Undefined stereo
7
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.81
Molar refractivity
100.71
Supplementary Information
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