SMILES:
COc1cc(N)c(C#N)cc1BrMolecular Processing
Molecular formula
C8H7BrN2O
Molecular weight
227.06
Exact mass
225.9742
XLogP
1.91
TPSA
59.04
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
12
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
0.125
Molar refractivity
49.82
Supplementary Information
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