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MCULE-5185982559
Compound
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MCULE-1278456467
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-5185982559.sdf |
| SMILES | MCULE-5185982559.smiles |
| Standard InChI | MCULE-5185982559.inchi |
| InChIKey | MCULE-5185982559.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-675254223 | Innovapharm | Virtual Building Blocks | 95 | As a main component | by synthesis |
| P-675522606 | Innovapharm | Virtual Screening Compounds | 90 | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 180.204 |
| logP | 2.8805 |
| H-bond acceptors | 4 |
| H-bond donors | 1 |
| Rotatable bonds | 3 |
| PSA | 71.84 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 52.5514 |
| Atoms | 25 |
| Rings | 1 |
| Heavy atoms | 13 |
| Hydrogen atoms | 12 |
| Heteroatoms | 4 |
| N/O atoms | 4 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 1 |
| R/S chiral centers | 0 |
| 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 |
