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MCULE-9966047767-4
Structure
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- InChIKey:
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- InChI:
- Formula:
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MCULE-9265876579-2
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-9966047767-4.sdf |
| SMILES | MCULE-9966047767-4.smiles |
| Standard InChI | MCULE-9966047767-4.inchi |
| InChIKey | MCULE-9966047767-4.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-675293284 | 95 | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 167.254 |
| logP | 0.982 |
| H-bond acceptors | 2 |
| H-bond donors | 2 |
| Rotatable bonds | 3 |
| PSA | 65.76 |
| RO5 violations | 0 |
| RO3 violations | 1 |
| Refractivity | 50.3991 |
| Atoms | 22 |
| Rings | 1 |
| Heavy atoms | 11 |
| Hydrogen atoms | 11 |
| Heteroatoms | 3 |
| N/O atoms | 2 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
