2. Computational chemical data
- Molecular Weight:455.504g/mol
- Molecular Formula:C15H11ClFN3O2S
- Compound Is Canonicalized:True
- XLogP3-AA:2.5
- Exact Mass:455.13150553
- Monoisotopic Mass:455.13150553
- Complexity:776
- Rotatable Bond Count:3
- Hydrogen Bond Donor Count:1
- Hydrogen Bond Acceptor Count:7
- Topological Polar Surface Area:111
- Heavy Atom Count:32
- Defined Atom Stereocenter Count:0
- Undefined Atom Stereocenter Count:0
- Defined Bond Stereocenter Count:0
- Undefined Bond Stereocenter Count:0
- Isotope Atom Count:0
- Covalently-Bonded Unit Count:1
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