(E,1S)-1,3,4-tribromo-1-chlorobut-3-en-2-one
PubChem CID: 162951379
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E,1S)-1,3,4-tribromo-1-chlorobut-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C4H2Br3ClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | UQCVAWUJHGLVKU-ROFOPDMZSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.36 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.358 |
| Compound Name | (E,1S)-1,3,4-tribromo-1-chlorobut-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.734 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 341.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8962888 |
| Inchi | InChI=1S/C4H2Br3ClO/c5-1-2(6)3(9)4(7)8/h1,4H/b2-1+/t4-/m1/s1 |
| Smiles | C(=C(\C(=O)[C@@H](Cl)Br)/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