3-Methyl-5,7-dimethoxyphthalide
PubChem CID: 12243184
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| Compound Synonyms | 3-methyl-5,7-dimethoxyphthalide, CHEMBL467112, SCHEMBL2186672 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 253.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-3-methyl-3H-2-benzofuran-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZXFFWHBUZGTRE-UHFFFAOYSA-N |
| Fcsp3 | 0.3636363636363636 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 3-Methyl-5,7-dimethoxyphthalide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.359620599999999 |
| Inchi | InChI=1S/C11H12O4/c1-6-8-4-7(13-2)5-9(14-3)10(8)11(12)15-6/h4-6H,1-3H3 |
| Smiles | CC1C2=C(C(=CC(=C2)OC)OC)C(=O)O1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients