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: | 760 | |
|---|---|---|
| Name: | 3,5-dinitrobenzene-1-carboximidic acid | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3,5-Dinitrobenzamide The representation of nitro groups was fixed | |
| Labels: | ||
| CAS: | 121-81-3 | |
| InChi Code: | InChI=1S/C7H5N3O5/c8-7(11)4-1-5(9(12)13)3-6(2-4)10(14)15/h1-3H,(H2,8,11) |
Properties
M2.logKoc: Soil sorption coefficient as log(Koc) i
| Value | Source or prediction |
|---|---|
| 2.31 |
experimental value |
| 1.972 |
Tab2.Model_2: logKoc (Training set) |