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UNKNOWN STEREO
MCULE-9400037736-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-2706015002-0
- Component type: Main
-
1
MCULE-3169739755-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-9400037736-0.sdf |
| SMILES | MCULE-9400037736-0.smiles |
| Standard InChI | MCULE-9400037736-0.inchi |
| InChIKey | MCULE-9400037736-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-855245896 | Toronto Research | In stock | 90 | As is | in stock |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 813.976 |
| logP | 8.2277 |
| H-bond acceptors | 13 |
| H-bond donors | 0 |
| Rotatable bonds | 19 |
| PSA | 180.55 |
| RO5 violations | 3 |
| RO3 violations | 5 |
| Refractivity | 214.8944 |
| Atoms | 107 |
| Rings | 5 |
| Heavy atoms | 56 |
| Hydrogen atoms | 51 |
| Heteroatoms | 15 |
| N/O atoms | 13 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 2 |
| R/S chiral centers | 2 |
| 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 |
