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MCULE-6778699081-1
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-1176533515-1
- Component type: Counter Ion
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1
MCULE-6894874255-1
- Component type: Unknown
| Name | File |
|---|---|
| SDF | MCULE-6778699081-1.sdf |
| SMILES | MCULE-6778699081-1.smiles |
| Standard InChI | MCULE-6778699081-1.inchi |
| InChIKey | MCULE-6778699081-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-867411990 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
| P-895853268 | MedChemExpress | Building Blocks on demand | 95 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 279.357 |
| logP | 4.1681 |
| H-bond acceptors | 4 |
| H-bond donors | 2 |
| Rotatable bonds | 2 |
| PSA | 88.77 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 75.3822 |
| Atoms | 36 |
| Rings | 2 |
| Heavy atoms | 19 |
| Hydrogen atoms | 17 |
| Heteroatoms | 5 |
| N/O atoms | 4 |
| 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 |
