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MCULE-9958547258
Compound
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| Name | File |
|---|---|
| SDF | MCULE-9958547258.sdf |
| SMILES | MCULE-9958547258.smiles |
| Standard InChI | MCULE-9958547258.inchi |
| InChIKey | MCULE-9958547258.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-34501187 | Crea-Chim | HTS compounds | 90 | As is | unavailable |
| P-22689163 | TimTec | ActiMol 3 Week | 90 | As is | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 506.971 |
| logP | 5.05068 |
| H-bond acceptors | 5 |
| H-bond donors | 2 |
| Rotatable bonds | 2 |
| PSA | 96.34 |
| RO5 violations | 2 |
| RO3 violations | 4 |
| Refractivity | 95.6664 |
| Atoms | 34 |
| Rings | 2 |
| Heavy atoms | 23 |
| Hydrogen atoms | 11 |
| Heteroatoms | 8 |
| N/O atoms | 5 |
| Inorganic atoms | 0 |
| Halogen atoms | 3 |
| 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 |
