1,3,5-Trihydroxy-2-(Methoxymethyl)Anthracene-9,10-Dione
PubChem CID: 44575883
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| Compound Synonyms | 124854-45-1, 1,3,5-trihydroxy-2-(methoxymethyl)anthracene-9,10-dione, DTXSID40659531, CHEMBL452675, SCHEMBL16226964, DTXCID60610280 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,3,5-trihydroxy-2-(methoxymethyl)anthracene-9,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPAINZVYGPYFIU-UHFFFAOYSA-N |
| Fcsp3 | 0.125 |
| Logs | -3.104 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.764 |
| Compound Name | 1,3,5-Trihydroxy-2-(Methoxymethyl)Anthracene-9,10-Dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5860855636363635 |
| Inchi | InChI=1S/C16H12O6/c1-22-6-9-11(18)5-8-13(16(9)21)14(19)7-3-2-4-10(17)12(7)15(8)20/h2-5,17-18,21H,6H2,1H3 |
| Smiles | COCC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ingens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all