SMILES:
CC(C)(C)OC(=O)N1CC(Sc2ccc(Br)cc2C(F)(F)F)CC1C(=O)NC1(C#N)CC1Molecular Processing
Molecular formula
C21H23BrF3N3O3S
Molecular weight
534.4
Exact mass
533.0596
XLogP
5.11
TPSA
82.43
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
32
Rings
3
Aromatic rings
1
Saturated rings
2
Aliphatic rings
2
Stereo centers
2
Undefined stereo
2
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.571
Molar refractivity
115.85
Supplementary Information
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