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UNKNOWN STEREO
MCULE-1679858957
Compound
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- InChIKey:
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- InChI:
- Formula:
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MCULE-1055774916
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-1679858957.sdf |
| SMILES | MCULE-1679858957.smiles |
| Standard InChI | MCULE-1679858957.inchi |
| InChIKey | MCULE-1679858957.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-888651982 | TargetMol | Screening Compounds | 95 | As a main component | by synthesis |
| P-869154210 | TargetMol | Screening Compounds - stock amount | 95 | As a main component | in stock |
| P-611476800 | Toronto Research | In stock | 90 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 400.467 |
| logP | 2.1301 |
| H-bond acceptors | 7 |
| H-bond donors | 3 |
| Rotatable bonds | 3 |
| PSA | 95.02 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 112.0873 |
| Atoms | 57 |
| Rings | 5 |
| Heavy atoms | 29 |
| Hydrogen atoms | 28 |
| Heteroatoms | 7 |
| N/O atoms | 7 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 6 |
| R/S chiral centers | 6 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
