3,4,4-Tribromobut-3-en-2-one
PubChem CID: 129686847
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 8.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,4-tribromobut-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C4H3Br3O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHYNWRNLMIBAEP-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.865 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.884 |
| Compound Name | 3,4,4-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 | -3.3644298000000004 |
| Inchi | InChI=1S/C4H3Br3O/c1-2(8)3(5)4(6)7/h1H3 |
| Smiles | CC(=O)C(=C(Br)Br)Br |
| Nring | 5.0 |
| 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