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UNKNOWN STEREO
MCULE-5870948863-1
Structure
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- InChIKey:
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- InChI:
- Formula:
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MCULE-3244918432-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-5870948863-1.sdf |
| SMILES | MCULE-5870948863-1.smiles |
| Standard InChI | MCULE-5870948863-1.inchi |
| InChIKey | MCULE-5870948863-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-888664759 | TargetMol | Screening Compounds | 95 | As a main component | by synthesis |
| P-869174957 | TargetMol | Screening Compounds - stock amount | 95 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 562.543 |
| logP | 2.2894 |
| H-bond acceptors | 9 |
| H-bond donors | 0 |
| Rotatable bonds | 10 |
| PSA | 149.93 |
| RO5 violations | 1 |
| RO3 violations | 4 |
| Refractivity | 147.3465 |
| Atoms | 66 |
| Rings | 5 |
| Heavy atoms | 42 |
| Hydrogen atoms | 24 |
| Heteroatoms | 9 |
| N/O atoms | 9 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 1 |
| R/S chiral centers | 1 |
| 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 |
