SMILES:
COc1c(I)cc(C(=O)O)cc1C#NMolecular Processing
Molecular formula
C9H6INO3
Molecular weight
303.06
Exact mass
302.9392
XLogP
1.87
TPSA
70.32
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
14
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.111
Molar refractivity
57.39
Supplementary Information
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