SMILES:
C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(C#N)c1nc2ccccc2s1Molecular Processing
Molecular formula
C22H20N4O2S
Molecular weight
404.5
Exact mass
404.1307
XLogP
3.28
TPSA
77.3
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
3
Heavy atoms
29
Rings
4
Aromatic rings
3
Saturated rings
1
Aliphatic rings
1
Stereo centers
2
Undefined stereo
1
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.273
Molar refractivity
111.49
Supplementary Information
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