2-[1-(4-nitrophenyl)-5,7-dioxo-3a,4,4a,5,7,7a,8,8a-octahydro-4,8-methano[1,2,3]triazolo[4,5-f]isoindol-6(1H)-yl]propanoic acid
Chemical Structure Depiction of
2-[1-(4-nitrophenyl)-5,7-dioxo-3a,4,4a,5,7,7a,8,8a-octahydro-4,8-methano[1,2,3]triazolo[4,5-f]isoindol-6(1H)-yl]propanoic acid
2-[1-(4-nitrophenyl)-5,7-dioxo-3a,4,4a,5,7,7a,8,8a-octahydro-4,8-methano[1,2,3]triazolo[4,5-f]isoindol-6(1H)-yl]propanoic acid
Compound characteristics
| Compound ID: | 8013-2088 |
| Compound Name: | 2-[1-(4-nitrophenyl)-5,7-dioxo-3a,4,4a,5,7,7a,8,8a-octahydro-4,8-methano[1,2,3]triazolo[4,5-f]isoindol-6(1H)-yl]propanoic acid |
| Molecular Weight: | 399.36 |
| Molecular Formula: | C18 H17 N5 O6 |
| Smiles: | CC(C(O)=O)N1C(C2C3CC(C2C1=O)C1C3N=NN1c1ccc(cc1)[N+]([O-])=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 0.8524 |
| logD: | -3.233 |
| logSw: | -1.6464 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 118.54 |
| InChI Key: | XKMNRBHVUONMEI-UHFFFAOYSA-N |