SMILES:
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4cccc(Cl)c4)c4cccc(Cl)c4)nc(I)nc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1Molecular Processing
Molecular formula
C40H33Cl2IN6O6
Molecular weight
891.55
Exact mass
890.0883
XLogP
7.47
TPSA
146.56
H-bond donors
2
H-bond acceptors
10
Rotatable bonds
12
Heavy atoms
55
Rings
7
Aromatic rings
6
Saturated rings
1
Aliphatic rings
1
Stereo centers
4
Undefined stereo
0
Formal charge
0
Heteroatoms
15
Covalent units
1
Fraction Csp3
0.2
Molar refractivity
215.16
Supplementary Information
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