5-Acetonyl-7-hydroxy-2-hydroxymethylchromone
PubChem CID: 10824421
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| Compound Synonyms | CHEMBL449531, 5-acetonyl-7-hydroxy-2-hydroxymethylchromone, DTXSID701167935, BDBM50259665, 263368-90-7, 5-acetonyl-7-hydroxy-2-hydroxymethyl-chromone, 7-Hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-hydroxy-2-(hydroxymethyl)-5-(2-oxopropyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C13H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJAJRHZKYVCLQY-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -1.949 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.169 |
| Compound Name | 5-Acetonyl-7-hydroxy-2-hydroxymethylchromone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 248.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0503619111111109 |
| Inchi | InChI=1S/C13H12O5/c1-7(15)2-8-3-9(16)4-12-13(8)11(17)5-10(6-14)18-12/h3-5,14,16H,2,6H2,1H3 |
| Smiles | CC(=O)CC1=C2C(=CC(=C1)O)OC(=CC2=O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Source_db:cmaup_ingredients