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MCULE-7224949451
Compound
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1
MCULE-2055041310
- Component type: Main
-
2
MCULE-7728164114
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-7224949451.sdf |
| SMILES | MCULE-7224949451.smiles |
| Standard InChI | MCULE-7224949451.inchi |
| InChIKey | MCULE-7224949451.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-580284671 | N/A | As is | by resynthesis (? - ? days) |
| P-580007350 | 95 | Main component | by synthesis |
| P-504617829 | 90 | Main component | by synthesis |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 309.187 |
| logP | 4.3763 |
| H-bond acceptors | 3 |
| H-bond donors | 0 |
| Rotatable bonds | 4 |
| PSA | 42.85 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 85.479 |
| Atoms | 34 |
| Rings | 2 |
| Heavy atoms | 20 |
| Hydrogen atoms | 14 |
| Heteroatoms | 5 |
| N/O atoms | 3 |
| Inorganic atoms | 0 |
| Halogen atoms | 2 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 2 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 2 |
| Undefined stereo double bonds | 0 |
