3-Hydroxy-1,2-Dimethoxy-6-Methylanthraquinone
PubChem CID: 71456085
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| Compound Synonyms | 3-hydroxy-1,2-dimethoxy-6-methylanthraquinone, CHEMBL2208191, 3-hydroxy-1,2-dimethoxy-6-methylanthracene-9,10-dione |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-1,2-dimethoxy-6-methylanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDORPFNPHNOSFS-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -5.09 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.777 |
| Compound Name | 3-Hydroxy-1,2-Dimethoxy-6-Methylanthraquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.737659163636364 |
| Inchi | InChI=1S/C17H14O5/c1-8-4-5-9-10(6-8)14(19)11-7-12(18)16(21-2)17(22-3)13(11)15(9)20/h4-7,18H,1-3H3 |
| Smiles | CC1=CC2=C(C=C1)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all