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MCULE-9094645643-1
Structure
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MCULE-7282105502-1
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-9094645643-1.sdf |
| SMILES | MCULE-9094645643-1.smiles |
| Standard InChI | MCULE-9094645643-1.inchi |
| InChIKey | MCULE-9094645643-1.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-611471142 | 90 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 389.449 |
| logP | 1.6717 |
| H-bond acceptors | 9 |
| H-bond donors | 3 |
| Rotatable bonds | 9 |
| PSA | 112.56 |
| RO5 violations | 0 |
| RO3 violations | 4 |
| Refractivity | 105.4321 |
| Atoms | 55 |
| Rings | 3 |
| Heavy atoms | 28 |
| Hydrogen atoms | 27 |
| Heteroatoms | 9 |
| N/O atoms | 9 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 1 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 1 |
| Stereo double bonds | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
