2,8-Dihydroxy-1-(hydroxymethyl)-3,6-dimethoxyanthracene-9,10-dione
PubChem CID: 162902895
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,8-dihydroxy-1-(hydroxymethyl)-3,6-dimethoxyanthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C17H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOOTUKAFVOGMEC-UHFFFAOYSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.993 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.401 |
| Compound Name | 2,8-Dihydroxy-1-(hydroxymethyl)-3,6-dimethoxyanthracene-9,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5214104 |
| Inchi | InChI=1S/C17H14O7/c1-23-7-3-8-14(11(19)4-7)17(22)13-9(15(8)20)5-12(24-2)16(21)10(13)6-18/h3-5,18-19,21H,6H2,1-2H3 |
| Smiles | COC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients