2-Hydroxy-6,7-dimethoxy-3-methyl-1,4-naphthalenedione
PubChem CID: 57393807
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| Compound Synonyms | CHEMBL1915230, DTXSID401213014, 2-Hydroxy-6,7-dimethoxy-3-methyl-1,4-naphthalenedione, 13261-42-2 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-6,7-dimethoxy-3-methylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C13H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGJLNUQZNYAMQL-UHFFFAOYSA-N |
| Fcsp3 | 0.2307692307692307 |
| Logs | -3.931 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.451 |
| Compound Name | 2-Hydroxy-6,7-dimethoxy-3-methyl-1,4-naphthalenedione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 248.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.211917466666666 |
| Inchi | InChI=1S/C13H12O5/c1-6-11(14)7-4-9(17-2)10(18-3)5-8(7)13(16)12(6)15/h4-5,14H,1-3H3 |
| Smiles | CC1=C(C2=CC(=C(C=C2C(=O)C1=O)OC)OC)O |
| 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