3. Computational chemical data
- Molecular Weight: 142.246g/mol
- Molecular Formula: C10H8N2O3S
- Compound Is Canonicalized: True
- XLogP3-AA: 0.9
- Exact Mass: 142.146998583
- Monoisotopic Mass: 142.146998583
- Complexity: 91.3
- Rotatable Bond Count: 2
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 24.1
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 1
- 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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