3-butyl-4,7-dihydroxy-3H-2-benzofuran-1-one
PubChem CID: 5316756
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butyl-4,7-dihydroxy-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C12H14O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QTMNSNQNVBIAJF-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.169 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.256 |
| Compound Name | 3-butyl-4,7-dihydroxy-3H-2-benzofuran-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 222.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.199988 |
| Inchi | InChI=1S/C12H14O4/c1-2-3-4-9-10-7(13)5-6-8(14)11(10)12(15)16-9/h5-6,9,13-14H,2-4H2,1H3 |
| Smiles | CCCCC1C2=C(C=CC(=C2C(=O)O1)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients