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MCULE-4152407699-0
Structure
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- InChIKey:
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- InChI:
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1
MCULE-8743253644-0
- Component type: Main
-
2
MCULE-2199051150-1
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-4152407699-0.sdf |
| SMILES | MCULE-4152407699-0.smiles |
| Standard InChI | MCULE-4152407699-0.inchi |
| InChIKey | MCULE-4152407699-0.txt |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 669.196 |
| logP | 5.0488 |
| H-bond acceptors | 11 |
| H-bond donors | 3 |
| Rotatable bonds | 10 |
| PSA | 181.57 |
| RO5 violations | 3 |
| RO3 violations | 5 |
| Refractivity | 172.4034 |
| Atoms | 95 |
| Rings | 4 |
| Heavy atoms | 46 |
| Hydrogen atoms | 49 |
| Heteroatoms | 12 |
| N/O atoms | 11 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| Chiral centers | 8 |
| R/S chiral centers | 7 |
| 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 |
