SMILES:
CCc1cc(C(Nc2ccc(C#N)cc2)C(=O)NS(N)(=O)=O)cc2c(C)coc12Molecular Processing
Molecular formula
C20H20N4O4S
Molecular weight
412.47
Exact mass
412.1205
XLogP
2.65
TPSA
138.22
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
29
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.2
Molar refractivity
109.1
Supplementary Information
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