Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 1105 | |
|---|---|---|
| Name: | 2-[(5S)-5-methyl-4-oxo-5-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Imazapyr acid | |
| Labels: | ||
| CAS: | 81334-34-1 | |
| InChi Code: | InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/t13-/m0/s1 |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2 |
experimental value |
| 1.8461 |
Tab2.Model_2: logKoc (Training set) |