3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
Chemical Structure Depiction of
3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
Compound characteristics
| Compound ID: | Y508-7354 |
| Compound Name: | 3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid |
| Molecular Weight: | 371.19 |
| Molecular Formula: | C13 H15 Br N4 O4 |
| Smiles: | C1C2CC3(CC1CC(C2)(C3)n1c(nc(n1)[N+]([O-])=O)[Br])C(O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.7288 |
| logD: | 0.5445 |
| logSw: | -2.8375 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 86.169 |
| InChI Key: | DIYLKADNFMGZCX-UHFFFAOYSA-N |