5,6-Dimethoxy-2-methylnaphthalene-1,4-dione
PubChem CID: 13412783
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| Compound Synonyms | SCHEMBL3427985, CHEMBL1915219 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 372.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dimethoxy-2-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C13H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWNCTTVHGRAEPT-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.442 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.798 |
| Compound Name | 5,6-Dimethoxy-2-methylnaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 232.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.524133470588235 |
| Inchi | InChI=1S/C13H12O4/c1-7-6-9(14)11-8(12(7)15)4-5-10(16-2)13(11)17-3/h4-6H,1-3H3 |
| Smiles | CC1=CC(=O)C2=C(C1=O)C=CC(=C2OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triphyophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients