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MCULE-6489179105
Compound
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| Name | File |
|---|---|
| SDF | MCULE-6489179105.sdf |
| SMILES | MCULE-6489179105.smiles |
| Standard InChI | MCULE-6489179105.inchi |
| InChIKey | MCULE-6489179105.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-893088034 | N/A | As is | by synthesis |
| P-502547919 | 95 | As is | by synthesis |
| P-854786465 | 95 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 202.209 |
| logP | 1.0929 |
| H-bond acceptors | 4 |
| H-bond donors | 2 |
| Rotatable bonds | 1 |
| PSA | 72.19 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 57.8121 |
| Atoms | 25 |
| Rings | 3 |
| Heavy atoms | 15 |
| Hydrogen atoms | 10 |
| Heteroatoms | 4 |
| N/O atoms | 4 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| 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 |
