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MCULE-6775826632-3
Structure
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- InChIKey:
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- InChI:
- Formula:
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1
MCULE-4644073142-6
- Component type: Main
-
2
MCULE-7728164114-1
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-6775826632-3.sdf |
| SMILES | MCULE-6775826632-3.smiles |
| Standard InChI | MCULE-6775826632-3.inchi |
| InChIKey | MCULE-6775826632-3.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-885547546 | Princeton Biomolecular Research | Building Blocks Synthesis | 95 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 578.363 |
| logP | 7.8878 |
| H-bond acceptors | 10 |
| H-bond donors | 6 |
| Rotatable bonds | 13 |
| PSA | 177.58 |
| RO5 violations | 3 |
| RO3 violations | 6 |
| Refractivity | 157.357 |
| Atoms | 68 |
| Rings | 2 |
| Heavy atoms | 36 |
| Hydrogen atoms | 32 |
| Heteroatoms | 14 |
| N/O atoms | 10 |
| Inorganic atoms | 0 |
| Halogen atoms | 4 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 4 |
| Cis/trans stereo double bonds | 4 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
