AIDS138552 - Compound Summary (CID 495196)
  Table of Contents
 Properties Computed from Structure:
| Molecular Weight | 204.24678 [g/mol] | | Molecular Formula | C7H12N2O3S | | XLogP3-AA | -0.8 | | H-Bond Donor | 1 | | H-Bond Acceptor | 4 | | Rotatable Bond Count | 0 | | Tautomer Count | 2 | | Exact Mass | 204.056863 | | MonoIsotopic Mass | 204.056863 | | Topological Polar Surface Area | 66.5 | | Heavy Atom Count | 13 | | Formal Charge | 0 | | Complexity | 319 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 1 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 1,1-dioxo-3,4,5a,6,7,8-hexahydro-2H-pyrrolo[1,2-b][1,2, 5]thiadiazepin-5-one
Canonical SMILES: C1CC2C(=O)NCCS(=O)(=O)N2C1
InChI: InChI=1S/C7H12N2O3S/c10-7-6-2-1-4-9(6)13(11,12)5-3-8-7/h6H,1-5H2,(H,8,
10)
InChIKey: OUQFUZFIBGFNNU-UHFFFAOYSA-N
Compound Information:
 Substance Information:
Substances: 4 Links
Category: [for same structure substances]
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| Compound ID | 495196 |
| | Molecular Weight | 204.24678 [g/mol] |
| | Molecular Formula | C7H12N2O3S |
| | XLogP3-AA | -0.8 |
| | H-Bond Donor | 1 |
| | H-Bond Acceptor | 4 |
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