SMILES:
COc1cc(NC(=O)CC#N)c(Cl)cc1ClMolecular Processing
Molecular formula
C10H8Cl2N2O2
Molecular weight
259.09
Exact mass
257.9963
XLogP
2.85
TPSA
62.12
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
3
Heavy atoms
16
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.2
Molar refractivity
61.87
Supplementary Information
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