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MCULE-9161672496-0
Structure
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- InChIKey:
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- InChI:
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MCULE-4401578843-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-9161672496-0.sdf |
| SMILES | MCULE-9161672496-0.smiles |
| Standard InChI | MCULE-9161672496-0.inchi |
| InChIKey | MCULE-9161672496-0.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-489233821 | 97 | As is | in stock |
| P-611444545 | 90 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 231.333 |
| logP | 3.0717 |
| H-bond acceptors | 2 |
| H-bond donors | 0 |
| Rotatable bonds | 5 |
| PSA | 20.31 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 74.9825 |
| Atoms | 38 |
| Rings | 2 |
| Heavy atoms | 17 |
| Hydrogen atoms | 21 |
| Heteroatoms | 2 |
| N/O atoms | 2 |
| 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 |
