SMILES:
NCC(O)C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)CSc4cc(Cl)ccc4Cl)[C@H]3SC2)cc1.[Cl-]Molecular Processing
Molecular formula
C24H25Cl3N4O5S3
Molecular weight
652.05
Exact mass
650.0053
XLogP
-0.77
TPSA
136.84
H-bond donors
4
H-bond acceptors
8
Rotatable bonds
11
Heavy atoms
39
Rings
4
Aromatic rings
2
Saturated rings
1
Aliphatic rings
2
Stereo centers
3
Undefined stereo
1
Formal charge
0
Heteroatoms
15
Covalent units
2
Fraction Csp3
0.333
Molar refractivity
149.29
Supplementary Information
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