(Z)-3,4-dibromobut-3-en-2-one
PubChem CID: 57582990
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | SCHEMBL2465533 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 106.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3,4-dibromobut-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C4H4Br2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHRKNQJXHSDMGJ-RQOWECAXSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.747 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.491 |
| Compound Name | (Z)-3,4-dibromobut-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 227.861 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 225.863 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 227.88 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3082746 |
| Inchi | InChI=1S/C4H4Br2O/c1-3(7)4(6)2-5/h2H,1H3/b4-2- |
| Smiles | CC(=O)/C(=C/Br)/Br |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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