(4,5-Dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-hydroxybenzoate
PubChem CID: 73058259
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| Compound Synonyms | CHEMBL3104873 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNAZKJLAUIOKDJ-UHFFFAOYSA-N |
| Fcsp3 | 0.0454545454545454 |
| Logs | -5.056 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.76 |
| Compound Name | (4,5-Dihydroxy-9,10-dioxoanthracen-2-yl)methyl 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.786461744827586 |
| Inchi | InChI=1S/C22H14O7/c23-13-6-4-12(5-7-13)22(28)29-10-11-8-15-19(17(25)9-11)21(27)18-14(20(15)26)2-1-3-16(18)24/h1-9,23-25H,10H2 |
| Smiles | C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)COC(=O)C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kniphofia Ensifolia (Plant) Rel Props:Source_db:cmaup_ingredients