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MCULE-2748208837-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-4203507491-3
- Component type: Main
-
2
MCULE-3833394421-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-2748208837-0.sdf |
| SMILES | MCULE-2748208837-0.smiles |
| Standard InChI | MCULE-2748208837-0.inchi |
| InChIKey | MCULE-2748208837-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-852194847 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
| P-867485831 | A2B Chem | Predominantly Building Block on demand | N/A | Main component as a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 191.093 |
| logP | -2.706 |
| H-bond acceptors | 5 |
| H-bond donors | 1 |
| Rotatable bonds | 4 |
| PSA | 106.28 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 28.5154 |
| Atoms | 19 |
| Rings | 0 |
| Heavy atoms | 12 |
| Hydrogen atoms | 7 |
| Heteroatoms | 7 |
| N/O atoms | 5 |
| Inorganic atoms | 2 |
| Halogen atoms | 0 |
| Chiral centers | 1 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 1 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
