2,6,7-Trihydroxy-3-methylnaphthalene-1,4-dione
PubChem CID: 135993298
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| Compound Synonyms | 2,6,7-trihydroxy-3-methylnaphthalene-1,4-dione, CHEBI:69474, 1333407-58-1, CHEMBL1821741, DTXSID701248616, 4,6,7-trihydroxy-3-methylnaphthalene-1,2-dione, 2,6,7-Trihydroxy-3-methyl-1,4-naphthalenedione, Q27137813 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6,7-trihydroxy-3-methylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C11H8O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATRPDMRLQGZDIZ-UHFFFAOYSA-N |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.349 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.916 |
| Compound Name | 2,6,7-Trihydroxy-3-methylnaphthalene-1,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 220.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7913159999999997 |
| Inchi | InChI=1S/C11H8O5/c1-4-9(14)5-2-7(12)8(13)3-6(5)11(16)10(4)15/h2-3,12-14H,1H3 |
| Smiles | CC1=C(C2=CC(=C(C=C2C(=O)C1=O)O)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