1-(2,2-Dimethylchromen-6-yl)-2-hydroxyethanone
PubChem CID: 86091752
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(2,2-dimethylchromen-6-yl)-2-hydroxyethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H14O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGIIGTJEQMRDLG-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.513 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.364 |
| Compound Name | 1-(2,2-Dimethylchromen-6-yl)-2-hydroxyethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 218.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5230623999999993 |
| Inchi | InChI=1S/C13H14O3/c1-13(2)6-5-10-7-9(11(15)8-14)3-4-12(10)16-13/h3-7,14H,8H2,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2)C(=O)CO)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrrosia Davidii (Plant) Rel Props:Source_db:cmaup_ingredients