2-(1,3-Dimethylimidazol-1-ium-4-yl)acetate
PubChem CID: 12184487
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| Compound Synonyms | AKOS006327916 |
|---|---|
| Topological Polar Surface Area | 48.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-dimethylimidazol-1-ium-4-yl)acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C7H10N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CTFKNZVGQKKLAP-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | 0.671 |
| Rotatable Bond Count | 1.0 |
| Logd | -2.62 |
| Compound Name | 2-(1,3-Dimethylimidazol-1-ium-4-yl)acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.074 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6869114363636366 |
| Inchi | InChI=1S/C7H10N2O2/c1-8-4-6(3-7(10)11)9(2)5-8/h4-5H,3H2,1-2H3 |
| Smiles | CN1C=[N+](C=C1CC(=O)[O-])C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients