3-Acetyl-4-hydroxybenzoic acid
PubChem CID: 9179245
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| Compound Synonyms | 3-acetyl-4-hydroxybenzoic acid, 16357-40-7, 3-acetyl-4-hydroxy-benzoic Acid, Benzoic acid, 3-acetyl-4-hydroxy-, MFCD00532680, DTXSID00429373, 3-acetyl-4-hydroxybenzoicacid, 4-hydroxy-3-acetylbenzoic acid, SCHEMBL1162134, DTXCID90380207, FPBXWXGOFQSROI-UHFFFAOYSA-N, AKOS000145940, DS-10247, SY185787, DB-064506, CS-0102036, EN300-72031, AS-871/40710280, Z316120698, 861-741-0 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-acetyl-4-hydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C9H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPBXWXGOFQSROI-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -2.517 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.432 |
| Compound Name | 3-Acetyl-4-hydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 180.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.262724261538461 |
| Inchi | InChI=1S/C9H8O4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11/h2-4,11H,1H3,(H,12,13) |
| Smiles | CC(=O)C1=C(C=CC(=C1)C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Scandens (Plant) Rel Props:Source_db:cmaup_ingredients