4-[4-[2-(3-Hydroxyphenyl)ethyl]phenoxy]phenanthrene-2,3,7-triol
PubChem CID: 155522509
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| Compound Synonyms | CHEMBL4452146 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[4-[2-(3-hydroxyphenyl)ethyl]phenoxy]phenanthrene-2,3,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C28H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXEYVASNWFLGQY-UHFFFAOYSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.498 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.106 |
| Compound Name | 4-[4-[2-(3-Hydroxyphenyl)ethyl]phenoxy]phenanthrene-2,3,7-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 438.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.064100103030304 |
| Inchi | InChI=1S/C28H22O5/c29-21-3-1-2-18(14-21)5-4-17-6-11-23(12-7-17)33-28-26-20(16-25(31)27(28)32)9-8-19-15-22(30)10-13-24(19)26/h1-3,6-16,29-32H,4-5H2 |
| Smiles | C1=CC(=CC(=C1)O)CCC2=CC=C(C=C2)OC3=C4C(=CC(=C3O)O)C=CC5=C4C=CC(=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lunularia Cruciata (Plant) Rel Props:Source_db:cmaup_ingredients