Ethyl 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID: 10245922
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| Compound Synonyms | SCHEMBL16226423 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C17H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBVXNQIICDZWAZ-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -5.001 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.389 |
| Compound Name | Ethyl 1,3,5-trihydroxy-9,10-dioxoanthracene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 328.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0129112000000005 |
| Inchi | InChI=1S/C17H12O7/c1-2-24-17(23)13-10(19)6-8-12(16(13)22)14(20)7-4-3-5-9(18)11(7)15(8)21/h3-6,18-19,22H,2H2,1H3 |
| Smiles | CCOC(=O)C1=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