Name: 8-nitro-2-methyl-isoquinolinium p-toluenesulfonate
SMILES:
C[n+]1ccc2cccc([N+](=O)[O-])c2c1.Cc1ccc(S(=O)(=O)[O-])cc1Molecular Processing
Molecular formula
C17H16N2O5S
Molecular weight
360.39
Exact mass
360.078
XLogP
2.47
TPSA
104.22
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
2
Heavy atoms
25
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
2
Fraction Csp3
0.118
Molar refractivity
90.92
Supplementary Information
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