SMILES:
Cc1ccncc1N1CCN(c2ccc(C#N)c(Cl)c2)C1=OMolecular Processing
Molecular formula
C16H13ClN4O
Molecular weight
312.76
Exact mass
312.0778
XLogP
3.36
TPSA
60.23
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
22
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.188
Molar refractivity
85.23
Supplementary Information
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