2-[(2S)-butan-2-yl]-5,7-dihydroxychromen-4-one
PubChem CID: 155516094
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| Compound Synonyms | CHEMBL4442994, BDBM50505251 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2S)-butan-2-yl]-5,7-dihydroxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C13H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CAGOJJRSKZLRLC-ZETCQYMHSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.998 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.501 |
| Compound Name | 2-[(2S)-butan-2-yl]-5,7-dihydroxychromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.912350317647059 |
| Inchi | InChI=1S/C13H14O4/c1-3-7(2)11-6-10(16)13-9(15)4-8(14)5-12(13)17-11/h4-7,14-15H,3H2,1-2H3/t7-/m0/s1 |
| Smiles | CC[C@H](C)C1=CC(=O)C2=C(C=C(C=C2O1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Elodeoides (Plant) Rel Props:Source_db:cmaup_ingredients