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MCULE-8954493518-1
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-1214306940-1
- Component type: Main
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1
MCULE-6124492894-1
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-8954493518-1.sdf |
| SMILES | MCULE-8954493518-1.smiles |
| Standard InChI | MCULE-8954493518-1.inchi |
| InChIKey | MCULE-8954493518-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-502327342 | TimTec | Building Block Collection | 90 | As is | in stock |
| P-22466455 | TimTec | ActiMol 1 Week - Stock | 90 | As is | 512 mg |
| P-611604607 | Toronto Research | In stock | 90 | Main component | in stock |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 299.232 |
| logP | 4.2057 |
| H-bond acceptors | 2 |
| H-bond donors | 2 |
| Rotatable bonds | 1 |
| PSA | 67.88 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 75.5684 |
| Atoms | 31 |
| Rings | 2 |
| Heavy atoms | 16 |
| Hydrogen atoms | 15 |
| Heteroatoms | 4 |
| N/O atoms | 2 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| 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 |
