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MCULE-3827776062-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-7656953405-0
- Component type: Main
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3
MCULE-7654331405-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-3827776062-0.sdf |
| SMILES | MCULE-3827776062-0.smiles |
| Standard InChI | MCULE-3827776062-0.inchi |
| InChIKey | MCULE-3827776062-0.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-892953667 | N/A | As is | by synthesis |
| P-867522625 | N/A | Main component | by synthesis |
| Property | Value |
|---|---|
| Components | 4 |
| Mass | 553.626 |
| logP | 4.0782 |
| H-bond acceptors | 12 |
| H-bond donors | 8 |
| Rotatable bonds | 4 |
| PSA | 241.62 |
| RO5 violations | 3 |
| RO3 violations | 6 |
| Refractivity | 140.2687 |
| Atoms | 85 |
| Rings | 4 |
| Heavy atoms | 37 |
| Hydrogen atoms | 48 |
| Heteroatoms | 13 |
| N/O atoms | 12 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 2 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 2 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
