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P-500396067
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| Name | File |
|---|---|
| SDF | P-500396067.sdf |
| SMILES | P-500396067.smiles |
| Standard InChI | P-500396067.inchi |
| InChIKey | P-500396067.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-500396067 | Pi Chemicals | Virtual Compounds | 99 | by synthesis |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 628.642 |
| logP | -0.7607 |
| H-bond acceptors | 13 |
| H-bond donors | 2 |
| Rotatable bonds | 11 |
| PSA | 310.14 |
| RO5 violations | 2 |
| RO3 violations | 4 |
| Refractivity | 138.5381 |
| Atoms | 57 |
| Rings | 4 |
| Heavy atoms | 39 |
| Hydrogen atoms | 18 |
| Heteroatoms | 19 |
| N/O atoms | 13 |
| Inorganic atoms | 2 |
| Halogen atoms | 0 |
| Chiral centers | 2 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 2 |
| Stereo double bonds | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
