Quinolacetic acid
PubChem CID: 6453213
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| Compound Synonyms | Quinolacetic acid, 55604-87-0, 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid, 5QED2ML5KK, 2,5-Cyclohexadiene-1-acetic acid, 1-hydroxy-4-oxo-, UNII-5QED2ML5KK, DTXSID90204151, 2-(1-hydroxy-4-oxo-1-cyclohexa-2,5-dienyl)acetic acid, Quinolacetate, 1-Hydroxy-4-oxo-2,5-cyclohexadiene-1-acetic acid, SCHEMBL2942094, DTXCID90126642, CHEBI:168715, DB-226407, Q15424783, 2-(1-HYDROXY-4-OXO-2,5-CYCLOHEXADIEN-1-YL)ACETIC ACID |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C8H8O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFJUCKOEXRTZPN-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -0.354 |
| Rotatable Bond Count | 2.0 |
| Logd | -1.097 |
| Compound Name | Quinolacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 168.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6623176000000001 |
| Inchi | InChI=1S/C8H8O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h1-4,12H,5H2,(H,10,11) |
| Smiles | C1=CC(C=CC1=O)(CC(=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