CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CBr
SMILES: CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CBr

Molecular Processing

Molecular formula
C21H27BrO3
Molecular weight
407.35
Exact mass
406.1144
XLogP
3.99
TPSA
54.37
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
25
Rings
4
Aromatic rings
0
Saturated rings
3
Aliphatic rings
4
Stereo centers
6
Undefined stereo
6
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.714
Molar refractivity
100.37

Supplementary Information

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