1,4,4-Tribromobut-3-en-2-one
PubChem CID: 129688234
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,4-tribromobut-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C4H3Br3O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBGOGHOUQFDUTN-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.407 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.694 |
| Compound Name | 1,4,4-Tribromobut-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 305.771 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.773 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 306.78 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2291298 |
| Inchi | InChI=1S/C4H3Br3O/c5-2-3(8)1-4(6)7/h1H,2H2 |
| Smiles | C(C(=O)C=C(Br)Br)Br |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ainsliaea Dissecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Platycarphella Carlinoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients