SMILES:
O=C1CCCCN1CC1(c2ccc(Br)cc2)c2ccccc2-c2nccn21Molecular Processing
Molecular formula
C22H20BrN3O
Molecular weight
422.33
Exact mass
421.079
XLogP
4.43
TPSA
38.13
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
3
Heavy atoms
27
Rings
5
Aromatic rings
3
Saturated rings
1
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.273
Molar refractivity
108.41
Supplementary Information
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