SMILES:
COc1cc(C#N)ccn1Molecular Processing
Molecular formula
C7H6N2O
Molecular weight
134.14
Exact mass
134.048
XLogP
0.96
TPSA
45.91
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
1
Heavy atoms
10
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
3
Covalent units
1
Fraction Csp3
0.143
Molar refractivity
35.5
Supplementary Information
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