2-(3,5-Dibromo-4-Methoxyphenyl)Acetic Acid
PubChem CID: 10734734
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| Compound Synonyms | 2-(3,5-dibromo-4-methoxyphenyl)acetic acid, 89936-29-8, 2-(3,5-dibromo-4-methoxyphenyl)aceticacid, 3,5-dibromo-4-methoxy-phenylacetic acid, CHEMBL394119, SCHEMBL7220499, PXJNCNLURDNKJO-UHFFFAOYSA-N, 3,5-Dibromo-4-methoxyphenyl acetic acid, TS-10223, CS-0531319, EN300-8886370, Z1725937091 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P47900, P41231, Q96G91 |
| Iupac Name | 2-(3,5-dibromo-4-methoxyphenyl)acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C9H8Br2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXJNCNLURDNKJO-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.251 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.53 |
| Compound Name | 2-(3,5-Dibromo-4-Methoxyphenyl)Acetic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 323.882 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.884 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 323.97 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.693944457142857 |
| Inchi | InChI=1S/C9H8Br2O3/c1-14-9-6(10)2-5(3-7(9)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13) |
| Smiles | COC1=C(C=C(C=C1Br)CC(=O)O)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lobelia Hassleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schefflera Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Brachyacanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all