CS(=O)(=O)OCC1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](I)[C@@H]1OCc1ccccc1
Name: Compound 87
SMILES: CS(=O)(=O)OCC1(COS(C)(=O)=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](I)[C@@H]1OCc1ccccc1

Molecular Processing

Molecular formula
C27H28IN5O9S2
Molecular weight
757.59
Exact mass
757.0373
XLogP
2.69
TPSA
177.9
H-bond donors
1
H-bond acceptors
12
Rotatable bonds
12
Heavy atoms
44
Rings
5
Aromatic rings
4
Saturated rings
1
Aliphatic rings
1
Stereo centers
3
Undefined stereo
0
Formal charge
0
Heteroatoms
17
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
166.99

Supplementary Information

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