SMILES:
COC(=O)COc1cccc2c1CCC(Br)C2=OMolecular Processing
Molecular formula
C13H13BrO4
Molecular weight
313.15
Exact mass
311.9997
XLogP
2.13
TPSA
52.6
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
3
Heavy atoms
18
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.385
Molar refractivity
69.32
Supplementary Information
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