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MCULE-4614507566
Compound
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MCULE-4955796757
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-4614507566.sdf |
| SMILES | MCULE-4614507566.smiles |
| Standard InChI | MCULE-4614507566.inchi |
| InChIKey | MCULE-4614507566.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-500237805 | N/A | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 684.623 |
| logP | 6.6454 |
| H-bond acceptors | 9 |
| H-bond donors | 3 |
| Rotatable bonds | 13 |
| PSA | 117.0 |
| RO5 violations | 2 |
| RO3 violations | 5 |
| Refractivity | 187.5338 |
| Atoms | 87 |
| Rings | 5 |
| Heavy atoms | 47 |
| Hydrogen atoms | 40 |
| Heteroatoms | 12 |
| N/O atoms | 9 |
| Inorganic atoms | 0 |
| Halogen atoms | 3 |
| 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 |
