4-(3,3-Dimethyloxiran-2-yl)-2,2-dimethyl-1,3-dihydropyridin-6-one
PubChem CID: 141483927
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| Compound Synonyms | CHEMBL4173867 |
|---|---|
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(3,3-dimethyloxiran-2-yl)-2,2-dimethyl-1,3-dihydropyridin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C11H17NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGWQERWNRFFISU-UHFFFAOYSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -2.022 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.068 |
| Compound Name | 4-(3,3-Dimethyloxiran-2-yl)-2,2-dimethyl-1,3-dihydropyridin-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 195.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 195.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 195.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2870243999999997 |
| Inchi | InChI=1S/C11H17NO2/c1-10(2)6-7(5-8(13)12-10)9-11(3,4)14-9/h5,9H,6H2,1-4H3,(H,12,13) |
| Smiles | CC1(CC(=CC(=O)N1)C2C(O2)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anacyclus Pyrethrum (Plant) Rel Props:Source_db:cmaup_ingredients