Trideca-3,5,7,9,11-pentayn-2-one
PubChem CID: 130026771
Connections displayed (default: 10).
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | trideca-3,5,7,9,11-pentayn-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C13H6O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFNQTMIEUDNHAO-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.156 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.075 |
| Compound Name | Trideca-3,5,7,9,11-pentayn-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.042 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 178.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.532378 |
| Inchi | InChI=1S/C13H6O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h1-2H3 |
| Smiles | CC#CC#CC#CC#CC#CC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Quadrifida (Plant) Rel Props:Source_db:cmaup_ingredients