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MCULE-3966082104-0
Structure
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- InChIKey:
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- InChI:
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1
MCULE-6912461975-0
- Component type: Unknown
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1
MCULE-6470973667-0
- Component type: Unknown
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1
MCULE-7563797223-0
- Component type: Unknown
| Name | File |
|---|---|
| SDF | MCULE-3966082104-0.sdf |
| SMILES | MCULE-3966082104-0.smiles |
| Standard InChI | MCULE-3966082104-0.inchi |
| InChIKey | MCULE-3966082104-0.txt |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 448.635 |
| logP | 7.5537 |
| H-bond acceptors | 3 |
| H-bond donors | 0 |
| Rotatable bonds | 5 |
| PSA | 35.53 |
| RO5 violations | 1 |
| RO3 violations | 3 |
| Refractivity | 140.508 |
| Atoms | 73 |
| Rings | 4 |
| Heavy atoms | 33 |
| Hydrogen atoms | 40 |
| Heteroatoms | 3 |
| N/O atoms | 3 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 2 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 2 |
| Stereo double bonds | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
