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MCULE-2683716776-2
Structure
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| Name | File |
|---|---|
| SDF | MCULE-2683716776-2.sdf |
| SMILES | MCULE-2683716776-2.smiles |
| Standard InChI | MCULE-2683716776-2.inchi |
| InChIKey | MCULE-2683716776-2.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-893074614 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
| P-502732994 | Innovapharm | Screening Compounds | 90 | As is | in stock |
| P-33871714 | TimTec | ActiMol 6 Week | 90 | As is | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 296.345 |
| logP | 4.0562 |
| H-bond acceptors | 4 |
| H-bond donors | 1 |
| Rotatable bonds | 3 |
| PSA | 79.9 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 88.6767 |
| Atoms | 33 |
| Rings | 3 |
| Heavy atoms | 21 |
| Hydrogen atoms | 12 |
| Heteroatoms | 5 |
| N/O atoms | 4 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 3 |
| Cis/trans stereo double bonds | 1 |
| Unknown stereo double bonds | 2 |
| Undefined stereo double bonds | 0 |
