SMILES:
OC1C(=Cc2cncc(Br)c2)N2CCC1CC2Molecular Processing
Molecular formula
C13H15BrN2O
Molecular weight
295.18
Exact mass
294.0368
XLogP
2.27
TPSA
36.36
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
17
Rings
4
Aromatic rings
1
Saturated rings
3
Aliphatic rings
3
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.462
Molar refractivity
70.22
Supplementary Information
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