(3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7,8-dimethoxychromen-4-one
PubChem CID: 122182395
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| Compound Synonyms | CHEMBL3594092 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7,8-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VACRCZWQUJFEOO-YRNVUSSQSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.408 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.801 |
| Compound Name | (3E)-5-hydroxy-3-[(4-hydroxyphenyl)methylidene]-7,8-dimethoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.013184000000001 |
| Inchi | InChI=1S/C18H16O6/c1-22-14-8-13(20)15-16(21)11(9-24-18(15)17(14)23-2)7-10-3-5-12(19)6-4-10/h3-8,19-20H,9H2,1-2H3/b11-7+ |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)/C(=C/C3=CC=C(C=C3)O)/CO2)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bellevalia Eigii (Plant) Rel Props:Source_db:cmaup_ingredients