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UNKNOWN STEREO
MCULE-3945147956-1
Structure
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MCULE-8661329262-1
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-3945147956-1.sdf |
| SMILES | MCULE-3945147956-1.smiles |
| Standard InChI | MCULE-3945147956-1.inchi |
| InChIKey | MCULE-3945147956-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-611525499 | Toronto Research | In stock | 90 | As is | in stock |
| P-675211414 | Hangzhou Apichem | Building Blocks in stock | 95 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 243.217 |
| logP | -2.6329 |
| H-bond acceptors | 8 |
| H-bond donors | 5 |
| Rotatable bonds | 2 |
| PSA | 131.56 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 54.5248 |
| Atoms | 30 |
| Rings | 2 |
| Heavy atoms | 17 |
| Hydrogen atoms | 13 |
| Heteroatoms | 8 |
| N/O atoms | 8 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 4 |
| R/S chiral centers | 4 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
