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UNKNOWN STEREO
MCULE-5569628052-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-5403700863-0
- Component type: Main
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MCULE-1407320601-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-5569628052-0.sdf |
| SMILES | MCULE-5569628052-0.smiles |
| Standard InChI | MCULE-5569628052-0.inchi |
| InChIKey | MCULE-5569628052-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-855058120 | Toronto Research | In stock | 90 | As a main component | in stock |
| P-855058122 | Toronto Research | In stock | 90 | As a main component | in stock |
| P-855056963 | Toronto Research | In stock | 90 | As a main component | in stock |
| P-855056958 | Toronto Research | In stock | 90 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 516.645 |
| logP | 4.0622 |
| H-bond acceptors | 8 |
| H-bond donors | 1 |
| Rotatable bonds | 15 |
| PSA | 83.45 |
| RO5 violations | 1 |
| RO3 violations | 5 |
| Refractivity | 147.9068 |
| Atoms | 79 |
| Rings | 3 |
| Heavy atoms | 37 |
| Hydrogen atoms | 42 |
| Heteroatoms | 8 |
| N/O atoms | 8 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 2 |
| R/S chiral centers | 1 |
| 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 |
