SMILES:
Cc1cc(Br)cc(C(=O)OC(C)(C)C)c1NMolecular Processing
Molecular formula
C12H16BrNO2
Molecular weight
286.17
Exact mass
285.0364
XLogP
3.3
TPSA
52.32
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
16
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.417
Molar refractivity
68.46
Supplementary Information
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