5. Computational chemical data
- Molecular Weight: 596.83848g/mol
- Molecular Formula: C17H16ClN3O2S2
- Compound Is Canonicalized: True
- XLogP3-AA: 10.3
- Exact Mass: 596.38656014
- Monoisotopic Mass: 596.38656014
- Complexity: 1340
- Rotatable Bond Count: 10
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 74.6
- Heavy Atom Count: 44
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 9
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgIEBIAAQAAQAAEwAAIgQOIiMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==