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MCULE-8651279131-1
Structure
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- InChIKey:
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- InChI:
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MCULE-3832580048-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-8651279131-1.sdf |
| SMILES | MCULE-8651279131-1.smiles |
| Standard InChI | MCULE-8651279131-1.inchi |
| InChIKey | MCULE-8651279131-1.txt |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 451.331 |
| logP | 4.5009 |
| H-bond acceptors | 4 |
| H-bond donors | 1 |
| Rotatable bonds | 4 |
| PSA | 45.57 |
| RO5 violations | 0 |
| RO3 violations | 4 |
| Refractivity | 119.6337 |
| Atoms | 50 |
| Rings | 4 |
| Heavy atoms | 29 |
| Hydrogen atoms | 21 |
| 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 | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
