CC#CC(CC(=O)OCC)c1ccc(OCc2ccc(CBr)cc2)cc1
SMILES: CC#CC(CC(=O)OCC)c1ccc(OCc2ccc(CBr)cc2)cc1

Molecular Processing

Molecular formula
C22H23BrO3
Molecular weight
415.33
Exact mass
414.0831
XLogP
5.22
TPSA
35.53
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
8
Heavy atoms
26
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.318
Molar refractivity
107.29

Supplementary Information

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