(3aR)-3a,4-dihydro-2-benzofuran-1,3-dione
PubChem CID: 163027746
Connections displayed (default: 10).
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| Topological Polar Surface Area | 43.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 286.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3aR)-3a,4-dihydro-2-benzofuran-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C8H6O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCMVWZCQKTZBFZ-ZCFIWIBFSA-N |
| Fcsp3 | 0.25 |
| Logs | -1.97 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.871 |
| Compound Name | (3aR)-3a,4-dihydro-2-benzofuran-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 150.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3819245999999998 |
| Inchi | InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-3,6H,4H2/t6-/m1/s1 |
| Smiles | C1C=CC=C2[C@@H]1C(=O)OC2=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients