Name: 6-benzenesulfonyl-1-cyano-4-hydroxy-isoquinoline-3-carboxylic acid butyl ester
SMILES:
CCCCOC(=O)c1nc(C#N)c2ccc(S(=O)(=O)c3ccccc3)cc2c1OMolecular Processing
Molecular formula
C21H18N2O5S
Molecular weight
410.45
Exact mass
410.0936
XLogP
3.6
TPSA
117.35
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
29
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.19
Molar refractivity
105.21
Supplementary Information
Details werden geladen…
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