Acetic acid
PubChem CID: 20405942
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL81718, UJGRGFLENARMJS-UHFFFAOYSA-N, AKOS025244005 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | acetic acid, 4-hydroxy-3-methoxybenzaldehyde |
| Prediction Hob | 1.0 |
| Molecular Formula | C10H12O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJGRGFLENARMJS-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.601 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.42 |
| Compound Name | Acetic acid, 4-hydroxy-3-methoxybenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 212.2 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9496461999999999 |
| Inchi | InChI=1S/C8H8O3.C2H4O2/c1-11-8-4-6(5-9)2-3-7(8)10, 1-2(3)4/h2-5,10H,1H3, 1H3,(H,3,4) |
| Smiles | CC(=O)O.COC1=C(C=CC(=C1)C=O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Limonia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Conioselinum Vaginatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Styrax Benzoin (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ulva Pertusa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Vanilla Planifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Vitex Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients