SMILES:
COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C=O)s4)ccc23)c(Cl)cc1ClMolecular Processing
Molecular formula
C22H13Cl2N3O2S
Molecular weight
454.34
Exact mass
453.0106
XLogP
6.71
TPSA
75.01
H-bond donors
1
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
30
Rings
4
Aromatic rings
4
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.045
Molar refractivity
121.46
Supplementary Information
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