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MCULE-4362572157-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-1326257664-0
- Component type: Main
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MCULE-9137806162-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-4362572157-0.sdf |
| SMILES | MCULE-4362572157-0.smiles |
| Standard InChI | MCULE-4362572157-0.inchi |
| InChIKey | MCULE-4362572157-0.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-904222412 | 95 | As a main component | unavailable |
| P-904238903 | 95 | As a main component | unavailable |
| P-854976081 | 90 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 333.465 |
| logP | 4.4543 |
| H-bond acceptors | 2 |
| H-bond donors | 0 |
| Rotatable bonds | 2 |
| PSA | 12.47 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 105.837 |
| Atoms | 52 |
| Rings | 5 |
| Heavy atoms | 25 |
| Hydrogen atoms | 27 |
| Heteroatoms | 2 |
| N/O atoms | 2 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 3 |
| R/S chiral centers | 3 |
| 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 |
