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MCULE-1212811416
Compound
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| Name | File |
|---|---|
| SDF | MCULE-1212811416.sdf |
| SMILES | MCULE-1212811416.smiles |
| Standard InChI | MCULE-1212811416.inchi |
| InChIKey | MCULE-1212811416.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-888653985 | TargetMol | Screening Compounds | 95 | As is | by synthesis |
| P-869158096 | TargetMol | Screening Compounds - stock amount | 95 | As is | in stock |
| P-611446098 | Toronto Research | In stock | 90 | As is | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 320.465 |
| logP | 5.1875 |
| H-bond acceptors | 3 |
| H-bond donors | 2 |
| Rotatable bonds | 14 |
| PSA | 57.53 |
| RO5 violations | 1 |
| RO3 violations | 3 |
| Refractivity | 99.2916 |
| Atoms | 55 |
| Rings | 0 |
| Heavy atoms | 23 |
| Hydrogen atoms | 32 |
| Heteroatoms | 3 |
| N/O atoms | 3 |
| 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 | 4 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 4 |
| Undefined stereo double bonds | 0 |
