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MCULE-6746003648
Compound
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| Name | File |
|---|---|
| SDF | MCULE-6746003648.sdf |
| SMILES | MCULE-6746003648.smiles |
| Standard InChI | MCULE-6746003648.inchi |
| InChIKey | MCULE-6746003648.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-489183291 | Amadis Chemical Company Limited | Amadis Chemical General Catalog | 97 | As is | in stock |
| P-861270814 | Chiralstar | Chiralstar Building Blocks | 95 | As is | in stock |
| P-580377737 | Debye Scientific | General Catalog | N/A | As is | by resynthesis (? - ? days) |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 167.143 |
| logP | 1.3394 |
| H-bond acceptors | 4 |
| H-bond donors | 3 |
| Rotatable bonds | 4 |
| PSA | 93.36 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 39.8435 |
| Atoms | 24 |
| Rings | 0 |
| Heavy atoms | 10 |
| Hydrogen atoms | 14 |
| Heteroatoms | 5 |
| N/O atoms | 4 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| 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 |
