(3S)-1,1,3-tribromo-3-chloropropan-2-one
PubChem CID: 162978822
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 | 94.5 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-1,1,3-tribromo-3-chloropropan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C3H2Br3ClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKPSFUWXVLJUDU-GSVOUGTGSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.672 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.034 |
| Compound Name | (3S)-1,1,3-tribromo-3-chloropropan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 327.732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.734 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 329.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7273206 |
| Inchi | InChI=1S/C3H2Br3ClO/c4-2(5)1(8)3(6)7/h2-3H/t3-/m1/s1 |
| Smiles | [C@H](C(=O)C(Br)Br)(Cl)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