이름: 2-[2-(5-bromo-2-methoxyphenyl)-ethyl]-3-chlorobenzonitrile
SMILES:
COc1ccc(Br)cc1CCc1c(Cl)cccc1C#NMolecular Processing
Molecular formula
C16H13BrClNO
Molecular weight
350.64
Exact mass
348.9869
XLogP
4.77
TPSA
33.02
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
4
Heavy atoms
20
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.188
Molar refractivity
84.27
Supplementary Information
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