8,8-dimethyl-3,5-dioxo-4H-1,4-benzothiazine-7-carbaldehyde
PubChem CID: 163042060
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,8-dimethyl-3,5-dioxo-4H-1,4-benzothiazine-7-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C11H11NO3S |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFDKRVGOFNARBJ-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.431 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.787 |
| Compound Name | 8,8-dimethyl-3,5-dioxo-4H-1,4-benzothiazine-7-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 237.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.046 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8121359999999997 |
| Inchi | InChI=1S/C11H11NO3S/c1-11(2)6(4-13)3-7(14)9-10(11)16-5-8(15)12-9/h3-4H,5H2,1-2H3,(H,12,15) |
| Smiles | CC1(C(=CC(=O)C2=C1SCC(=O)N2)C=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients