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MCULE-1040506200-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-1276151692-0
- Component type: Main
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MCULE-1590469610-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-1040506200-0.sdf |
| SMILES | MCULE-1040506200-0.smiles |
| Standard InChI | MCULE-1040506200-0.inchi |
| InChIKey | MCULE-1040506200-0.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-580487002 | 97 | As a main component | by synthesis |
| P-580465189 | 97 | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 224.218 |
| logP | 1.8968 |
| H-bond acceptors | 1 |
| H-bond donors | 1 |
| Rotatable bonds | 6 |
| PSA | 52.94 |
| RO5 violations | 0 |
| RO3 violations | 1 |
| Refractivity | 42.8431 |
| Atoms | 24 |
| Rings | 0 |
| Heavy atoms | 13 |
| Hydrogen atoms | 11 |
| Heteroatoms | 7 |
| N/O atoms | 1 |
| Inorganic atoms | 0 |
| Halogen atoms | 5 |
| 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 |
