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MCULE-1688116470
Compound
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- InChIKey:
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- InChI:
- Formula:
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MCULE-9049725534
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-1688116470.sdf |
| SMILES | MCULE-1688116470.smiles |
| Standard InChI | MCULE-1688116470.inchi |
| InChIKey | MCULE-1688116470.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-489193599 | 97 | As is | in stock |
| P-611486657 | 90 | As is | in stock |
| P-489128393 | 97 | As a main component | in stock |
| P-505531255 | 95 | As a main component | in stock |
| P-502579223 | 95 | As a main component | by synthesis |
| P-611486655 | 90 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 427.276 |
| logP | 4.0402 |
| H-bond acceptors | 4 |
| H-bond donors | 1 |
| Rotatable bonds | 8 |
| PSA | 39.72 |
| RO5 violations | 0 |
| RO3 violations | 4 |
| Refractivity | 100.5037 |
| Atoms | 45 |
| Rings | 2 |
| Heavy atoms | 23 |
| Hydrogen atoms | 22 |
| Heteroatoms | 5 |
| N/O atoms | 4 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| 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 |
