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MCULE-2246900305-1
Structure
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| Name | File |
|---|---|
| SDF | MCULE-2246900305-1.sdf |
| SMILES | MCULE-2246900305-1.smiles |
| Standard InChI | MCULE-2246900305-1.inchi |
| InChIKey | MCULE-2246900305-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-504514069 | Innovapharm | Virtual Screening Compounds | 90 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 446.904 |
| logP | 4.1816 |
| H-bond acceptors | 7 |
| H-bond donors | 2 |
| Rotatable bonds | 8 |
| PSA | 122.52 |
| RO5 violations | 0 |
| RO3 violations | 5 |
| Refractivity | 121.8485 |
| Atoms | 49 |
| Rings | 3 |
| Heavy atoms | 30 |
| Hydrogen atoms | 19 |
| Heteroatoms | 9 |
| N/O atoms | 7 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| 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 |
