Xanthiazone
PubChem CID: 15945057
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| Compound Synonyms | Xanthiazone, 212701-97-8, 7-(hydroxymethyl)-8,8-dimethyl-4H-1,4-benzothiazine-3,5-dione, MLS000574881, CHEMBL1350218, HMS2205K20, HMS3345L11, AKOS040760758, FS-7010, DA-59169, PD117819, SMR000156270, HY-107232, CS-0027720, 7-(hydroxymethyl)-8,8-dimethyl-2,4-dihydro-1,4-benzothiazine-3,5-dione |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O75496, P27695 |
| Iupac Name | 7-(hydroxymethyl)-8,8-dimethyl-4H-1,4-benzothiazine-3,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C11H13NO3S |
| Prediction Swissadme | 1.0 |
| Inchi Key | DNLBWKAXMIGTSS-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -1.736 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.53 |
| Compound Name | Xanthiazone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 239.062 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.062 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 239.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5033351999999998 |
| Inchi | InChI=1S/C11H13NO3S/c1-11(2)6(4-13)3-7(14)9-10(11)16-5-8(15)12-9/h3,13H,4-5H2,1-2H3,(H,12,15) |
| Smiles | CC1(C(=CC(=O)C2=C1SCC(=O)N2)CO)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;npass_chem_all