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MCULE-1134871085
Compound
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MCULE-9751941065
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-1134871085.sdf |
| SMILES | MCULE-1134871085.smiles |
| Standard InChI | MCULE-1134871085.inchi |
| InChIKey | MCULE-1134871085.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-869018325 | 95 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 116.119 |
| logP | 0.6866 |
| H-bond acceptors | 4 |
| H-bond donors | 2 |
| Rotatable bonds | 1 |
| PSA | 65.18 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 30.171 |
| Atoms | 16 |
| Rings | 0 |
| Heavy atoms | 8 |
| Hydrogen atoms | 8 |
| Heteroatoms | 4 |
| N/O atoms | 4 |
| 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 | 2 |
| Cis/trans stereo double bonds | 2 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
