Avrainvilleol methyl ether
PubChem CID: 44559697
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| Compound Synonyms | avrainvilleol methyl ether, CHEMBL460435 |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-bromo-3-[(3-bromo-4-hydroxyphenyl)methyl]-4-(methoxymethyl)benzene-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | True |
| Molecular Formula | C15H14Br2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISHCNPQMLMCSEJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Avrainvilleol methyl ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 417.924 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 415.926 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 418.08 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.991259342857142 |
| Inchi | InChI=1S/C15H14Br2O4/c1-21-7-9-6-12(17)15(20)14(19)10(9)4-8-2-3-13(18)11(16)5-8/h2-3,5-6,18-20H,4,7H2,1H3 |
| Smiles | COCC1=CC(=C(C(=C1CC2=CC(=C(C=C2)O)Br)O)O)Br |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avrainvillea Rawsonii (Plant) Rel Props:Source_db:cmaup_ingredients