1-(7-methoxy-3H-1,2-benzodioxol-5-yl)propan-1-one
PubChem CID: 162828311
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 241.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(7-methoxy-3H-1,2-benzodioxol-5-yl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YBMQSXBKQSYRTO-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -5.663 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.738 |
| Compound Name | 1-(7-methoxy-3H-1,2-benzodioxol-5-yl)propan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2621205999999994 |
| Inchi | InChI=1S/C11H12O4/c1-3-9(12)7-4-8-6-14-15-11(8)10(5-7)13-2/h4-5H,3,6H2,1-2H3 |
| Smiles | CCC(=O)C1=CC2=C(C(=C1)OC)OOC2 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Borealis (Plant) Rel Props:Source_db:cmaup_ingredients