1,4-Dihydroxy-6,8-dimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID: 162970850
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dihydroxy-6,8-dimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H14O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXKMOSCKAVOOGF-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.935 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.25 |
| Compound Name | 1,4-Dihydroxy-6,8-dimethoxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1517108615384615 |
| Inchi | InChI=1S/C18H14O8/c1-6-10(18(23)24)16(21)13-12(14(6)19)15(20)8-4-7(25-2)5-9(26-3)11(8)17(13)22/h4-5,19,21H,1-3H3,(H,23,24) |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)OC)O)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients