2-Methoxy-6-methyl-2,3-dihydronaphthalene-1,4-dione
PubChem CID: 145950890
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| Compound Synonyms | CHEMBL4170815 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-6-methyl-2,3-dihydronaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C12H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DBAVABAMOINEGH-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.096 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.71 |
| Compound Name | 2-Methoxy-6-methyl-2,3-dihydronaphthalene-1,4-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 204.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 204.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2559949999999995 |
| Inchi | InChI=1S/C12H12O3/c1-7-3-4-8-9(5-7)10(13)6-11(15-2)12(8)14/h3-5,11H,6H2,1-2H3 |
| Smiles | CC1=CC2=C(C=C1)C(=O)C(CC2=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients