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UNKNOWN STEREO
MCULE-8586852627
Compound
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-3124522207
- Component type: Main
-
1
MCULE-5893043131
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-8586852627.sdf |
| SMILES | MCULE-8586852627.smiles |
| Standard InChI | MCULE-8586852627.inchi |
| InChIKey | MCULE-8586852627.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-888644321 | TargetMol | Screening Compounds | 95 | As is | by synthesis |
| P-869135429 | TargetMol | Screening Compounds - stock amount | 95 | As is | in stock |
| P-888646896 | TargetMol | Screening Compounds | 95 | Main component | by synthesis |
| P-869141430 | TargetMol | Screening Compounds - stock amount | 95 | Main component | in stock |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 568.617 |
| logP | 2.997 |
| H-bond acceptors | 11 |
| H-bond donors | 2 |
| Rotatable bonds | 7 |
| PSA | 156.44 |
| RO5 violations | 2 |
| RO3 violations | 4 |
| Refractivity | 163.9796 |
| Atoms | 77 |
| Rings | 5 |
| Heavy atoms | 41 |
| Hydrogen atoms | 36 |
| Heteroatoms | 12 |
| N/O atoms | 12 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 3 |
| R/S chiral centers | 3 |
| 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 |
