1-[2-(1,3-Benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one
PubChem CID: 5319626
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 48.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMYCQPGRJOLBJY-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -6.305 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.883 |
| Compound Name | 1-[2-(1,3-Benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 308.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.417673295652174 |
| Inchi | InChI=1S/C19H16O4/c1-11(20)7-13-3-5-16-15(8-13)12(2)19(23-16)14-4-6-17-18(9-14)22-10-21-17/h3-6,8-9H,7,10H2,1-2H3 |
| Smiles | CC1=C(OC2=C1C=C(C=C2)CC(=O)C)C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Aequale (Plant) Rel Props:Source_db:cmaup_ingredients