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MCULE-4554052265-2
Structure
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- InChIKey:
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- InChI:
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MCULE-3803147956-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-4554052265-2.sdf |
| SMILES | MCULE-4554052265-2.smiles |
| Standard InChI | MCULE-4554052265-2.inchi |
| InChIKey | MCULE-4554052265-2.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-675257467 | Innovapharm | Virtual Building Blocks | 95 | As a main component | by synthesis |
| P-675527766 | Innovapharm | Virtual Screening Compounds | 90 | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 248.322 |
| logP | 0.3994 |
| H-bond acceptors | 5 |
| H-bond donors | 1 |
| Rotatable bonds | 5 |
| PSA | 94.68 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 59.6652 |
| Atoms | 34 |
| Rings | 1 |
| Heavy atoms | 16 |
| Hydrogen atoms | 18 |
| Heteroatoms | 6 |
| N/O atoms | 5 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 2 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 2 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
