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MCULE-4326544839-2
Structure
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| Name | File |
|---|---|
| SDF | MCULE-4326544839-2.sdf |
| SMILES | MCULE-4326544839-2.smiles |
| Standard InChI | MCULE-4326544839-2.inchi |
| InChIKey | MCULE-4326544839-2.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-867414981 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 173.599 |
| logP | 1.3096 |
| H-bond acceptors | 4 |
| H-bond donors | 1 |
| Rotatable bonds | 1 |
| PSA | 50.8 |
| RO5 violations | 0 |
| RO3 violations | 1 |
| Refractivity | 39.7507 |
| Atoms | 19 |
| Rings | 2 |
| Heavy atoms | 11 |
| Hydrogen atoms | 8 |
| Heteroatoms | 5 |
| N/O atoms | 4 |
| 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 | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
