Methyl 2-(4,5-dihydroxy-9,10-dioxo-3-propanoylanthracen-2-yl)acetate
PubChem CID: 121434411
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL17867370 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(4,5-dihydroxy-9,10-dioxo-3-propanoylanthracen-2-yl)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDRPBNYWGHRDMK-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -5.327 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.508 |
| Compound Name | Methyl 2-(4,5-dihydroxy-9,10-dioxo-3-propanoylanthracen-2-yl)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.13860308888889 |
| Inchi | InChI=1S/C20H16O7/c1-3-12(21)15-9(8-14(23)27-2)7-11-17(19(15)25)20(26)16-10(18(11)24)5-4-6-13(16)22/h4-7,22,25H,3,8H2,1-2H3 |
| Smiles | CCC(=O)C1=C(C2=C(C=C1CC(=O)OC)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 Ambrosia Artemisiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rosa Henryi (Plant) Rel Props:Source_db:cmaup_ingredients