SMILES:
CC(C)(C)OC(=O)n1cc2c(n1)NC(CBr)=C(C#N)C2c1ccccc1ClMolecular Processing
Molecular formula
C19H18BrClN4O2
Molecular weight
449.74
Exact mass
448.0302
XLogP
5.05
TPSA
79.94
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
27
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.316
Molar refractivity
107.21
Supplementary Information
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