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MCULE-3848650675-2
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-5351135839-0
- Component type: Main
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MCULE-8558774222-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-3848650675-2.sdf |
| SMILES | MCULE-3848650675-2.smiles |
| Standard InChI | MCULE-3848650675-2.inchi |
| InChIKey | MCULE-3848650675-2.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-675553685 | Innovapharm | Virtual Screening Compounds | 90 | As a main component | by synthesis |
| P-896128706 | Specs | Screening Compounds | 90 | As a main component | unavailable |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 287.384 |
| logP | 2.9698 |
| H-bond acceptors | 3 |
| H-bond donors | 0 |
| Rotatable bonds | 1 |
| PSA | 63.13 |
| RO5 violations | 0 |
| RO3 violations | 1 |
| Refractivity | 80.78 |
| Atoms | 30 |
| Rings | 3 |
| Heavy atoms | 19 |
| Hydrogen atoms | 11 |
| Heteroatoms | 5 |
| N/O atoms | 3 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| 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 |
