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MCULE-1980685080
Compound
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| Name | File |
|---|---|
| SDF | MCULE-1980685080.sdf |
| SMILES | MCULE-1980685080.smiles |
| Standard InChI | MCULE-1980685080.inchi |
| InChIKey | MCULE-1980685080.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-580353820 | Debye Scientific | General Catalog | 95 | As is | by resynthesis (? - ? days) |
| P-504125325 | Innovapharm | Virtual Screening Compounds | 90 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 338.624 |
| logP | 4.7468 |
| H-bond acceptors | 2 |
| H-bond donors | 1 |
| Rotatable bonds | 5 |
| PSA | 29.1 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 82.7587 |
| Atoms | 32 |
| Rings | 2 |
| Heavy atoms | 19 |
| Hydrogen atoms | 13 |
| Heteroatoms | 4 |
| N/O atoms | 2 |
| Inorganic atoms | 0 |
| Halogen atoms | 2 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
