SMILES:
CC1c2ccc(N3CCOCC3)cc2CCN1C(=O)c1cc2ncc(Br)cn2n1Molecular Processing
Molecular formula
C21H22BrN5O2
Molecular weight
456.34
Exact mass
455.0957
XLogP
3.09
TPSA
62.97
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
29
Rings
5
Aromatic rings
3
Saturated rings
1
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.381
Molar refractivity
113.32
Supplementary Information
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