4-Hydroxy-7-methoxy-3-methylnaphthalene-1,2-dione
PubChem CID: 57397352
Connections displayed (default: 10).
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| Compound Synonyms | 663189-38-6, CHEMBL1915227, SCHEMBL23271650, DB-267624, 1,4-NAPHTHOQUINONE, 3-HYDROXY-6-METHOXY-2-METHYL- |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-7-methoxy-3-methylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C12H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FILNKWVVXBDVLO-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.092 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.439 |
| Compound Name | 4-Hydroxy-7-methoxy-3-methylnaphthalene-1,2-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 218.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1414895999999994 |
| Inchi | InChI=1S/C12H10O4/c1-6-10(13)8-4-3-7(16-2)5-9(8)12(15)11(6)14/h3-5,13H,1-2H3 |
| Smiles | CC1=C(C2=C(C=C(C=C2)OC)C(=O)C1=O)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