4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione
PubChem CID: 54749584
Connections displayed (default: 10).
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| Compound Synonyms | Pestalactam B, CHEBI:202102, 4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.5 |
| Molecular Formula | C10H13NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XIZXAOCEYPTCMX-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.372 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.555 |
| Compound Name | 4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1H-azepine-2,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 211.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 211.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 211.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H13NO4/c1-10(2,15)5-6-3-7(12)8(13)4-9(14)11-6/h3-4,15H,5H2,1-2H3,(H,11,14)(H,12,13) |
| Smiles | CC(C)(CC1=CC(=O)C(=CC(=O)N1)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Genevensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boronia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cyrtomium Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Elymus Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glochidion Sphaerogynum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hippocratea Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pinguicula Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pongamiopsis Pervilleana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Tarenaya Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients