4-Acetylbenzoic Acid
PubChem CID: 11470
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| Compound Synonyms | 4-ACETYLBENZOIC ACID, 586-89-0, Benzoic acid, 4-acetyl-, p-acetylbenzoic acid, 4-Acetyl-benzoic acid, MFCD00002561, EINECS 209-588-5, DTXSID30207323, NSC 16644, 4-Acetylbenzoicacid, 4-Acetylbenzoci acid, Acetophenone-4-carboxylic acid, 4'-Acetophenonecarboxylic Acid, NSC16644, 4-acetylbezoic acid, 4-carboxyacetophenone, 4-acetyl benzoic acid, 4-(acetyl)benzoic acid, 4-Acetylbenzoic acid, 98%, SCHEMBL211540, Acetophenone 4-carboxylic acid, CHEMBL130010, DTXCID30129814, NSC-16644, AKOS005207115, CS-W001939, FA33613, GS-3274, HY-W001939, AC-18314, SY012789, DB-005323, A1024, NS00033998, EN300-31858, AE-562/42531783, F0001-1531, Z335574216, 209-588-5 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UQ49, n.a. |
| Iupac Name | 4-acetylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C9H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBHDSQZASIBAAI-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -2.648 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.138 |
| Compound Name | 4-Acetylbenzoic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 164.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.110092 |
| Inchi | InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12) |
| Smiles | CC(=O)C1=CC=C(C=C1)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all