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MCULE-5237136036-3
Structure
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- InChIKey:
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MCULE-5138560585-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-5237136036-3.sdf |
| SMILES | MCULE-5237136036-3.smiles |
| Standard InChI | MCULE-5237136036-3.inchi |
| InChIKey | MCULE-5237136036-3.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-893146804 | N/A | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 491.377 |
| logP | -2.5288 |
| H-bond acceptors | 13 |
| H-bond donors | 8 |
| Rotatable bonds | 3 |
| PSA | 245.34 |
| RO5 violations | 2 |
| RO3 violations | 4 |
| Refractivity | 110.4432 |
| Atoms | 54 |
| Rings | 4 |
| Heavy atoms | 35 |
| Hydrogen atoms | 19 |
| Heteroatoms | 13 |
| N/O atoms | 13 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 5 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 5 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
