8-Chloro-5,6,7-trihydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one
PubChem CID: 145956301
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| Compound Synonyms | CHEMBL4170487 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-chloro-5,6,7-trihydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C18H15ClO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHGPSPANDFMXFW-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.711 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.636 |
| Compound Name | 8-Chloro-5,6,7-trihydroxy-2-[2-(4-methoxyphenyl)ethyl]chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.056 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.232843 |
| Inchi | InChI=1S/C18H15ClO6/c1-24-10-5-2-9(3-6-10)4-7-11-8-12(20)13-15(21)17(23)16(22)14(19)18(13)25-11/h2-3,5-6,8,21-23H,4,7H2,1H3 |
| Smiles | COC1=CC=C(C=C1)CCC2=CC(=O)C3=C(C(=C(C(=C3O2)Cl)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients