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MCULE-2828803347-1
Structure
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- InChIKey:
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- InChI:
- Formula:
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1
MCULE-4054807175-1
- Component type: Main
-
1
MCULE-3169739755-1
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-2828803347-1.sdf |
| SMILES | MCULE-2828803347-1.smiles |
| Standard InChI | MCULE-2828803347-1.inchi |
| InChIKey | MCULE-2828803347-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-611423491 | Toronto Research | In stock | 90 | As is | in stock |
| P-611423489 | Toronto Research | In stock | 90 | Main component | in stock |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 628.630 |
| logP | 5.2802 |
| H-bond acceptors | 14 |
| H-bond donors | 4 |
| Rotatable bonds | 7 |
| PSA | 194.73 |
| RO5 violations | 3 |
| RO3 violations | 6 |
| Refractivity | 159.7969 |
| Atoms | 73 |
| Rings | 5 |
| Heavy atoms | 44 |
| Hydrogen atoms | 29 |
| Heteroatoms | 16 |
| N/O atoms | 14 |
| 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 | 1 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
