이름: compound
SMILES:
ClCc1ccc(Br)nc1Molecular Processing
Molecular formula
C6H5BrClN
Molecular weight
206.47
Exact mass
204.9294
XLogP
2.58
TPSA
12.89
H-bond donors
0
H-bond acceptors
1
Rotatable bonds
1
Heavy atoms
9
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.167
Molar refractivity
41.49
Supplementary Information
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