1,4-Naphthalenedione, 6-acetyl-5-hydroxy-7-methyl-
PubChem CID: 3083744
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| Compound Synonyms | Stypandron, 1991-28-2, 1,4-Naphthalenedione, 6-acetyl-5-hydroxy-7-methyl-, 6-acetyl-5-hydroxy-7-methylnaphthalene-1,4-dione, DTXSID30173690, TJ5X29DM6U, DTXCID1096181, 6-Acetyl-5-hydroxy-7-methyl-1,4-naphthalenedione |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-acetyl-5-hydroxy-7-methylnaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C13H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQLJQHMLZSOCMZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.349 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.65 |
| Compound Name | 1,4-Naphthalenedione, 6-acetyl-5-hydroxy-7-methyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 230.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5272342705882354 |
| Inchi | InChI=1S/C13H10O4/c1-6-5-8-9(15)3-4-10(16)12(8)13(17)11(6)7(2)14/h3-5,17H,1-2H3 |
| Smiles | CC1=CC2=C(C(=O)C=CC2=O)C(=C1C(=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Nigra (Plant) Rel Props:Source_db:cmaup_ingredients