2-Hydroxy-2,6-dimethylbenzofuran-3(2H)-one
PubChem CID: 53355238
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| Compound Synonyms | CHEBI:67424, 2-Hydroxy-2,6-dimethylbenzofuran-3(2H)-one, CHEMBL1795988, Q27135888 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 238.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-hydroxy-2,6-dimethyl-1-benzofuran-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C10H10O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRKDKQNGWJTUNM-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.378 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.667 |
| Compound Name | 2-Hydroxy-2,6-dimethylbenzofuran-3(2H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.212397861538461 |
| Inchi | InChI=1S/C10H10O3/c1-6-3-4-7-8(5-6)13-10(2,12)9(7)11/h3-5,12H,1-2H3 |
| Smiles | CC1=CC2=C(C=C1)C(=O)C(O2)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all