2-Acetyl-4,6-dimethoxybenzoic acid
PubChem CID: 44577695
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| Compound Synonyms | 2-Acetyl-4,6-dimethoxybenzoic acid, CHEMBL509806, 2-Acetyl-4,6-dimethoxybenzoate, CHEBI:200661 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-acetyl-4,6-dimethoxybenzoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C11H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SBBRFMZBVACQCF-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 2-Acetyl-4,6-dimethoxybenzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 224.068 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 224.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 224.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9177143999999995 |
| Inchi | InChI=1S/C11H12O5/c1-6(12)8-4-7(15-2)5-9(16-3)10(8)11(13)14/h4-5H,1-3H3,(H,13,14) |
| Smiles | CC(=O)C1=C(C(=CC(=C1)OC)OC)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Glauca (Plant) Rel Props:Source_db:cmaup_ingredients