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MCULE-9696064277-1
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-9533236150-1
- Component type: Main
-
2
MCULE-1176533515-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-9696064277-1.sdf |
| SMILES | MCULE-9696064277-1.smiles |
| Standard InChI | MCULE-9696064277-1.inchi |
| InChIKey | MCULE-9696064277-1.txt |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 594.744 |
| logP | 4.9377 |
| H-bond acceptors | 10 |
| H-bond donors | 3 |
| Rotatable bonds | 7 |
| PSA | 169.5 |
| RO5 violations | 1 |
| RO3 violations | 5 |
| Refractivity | 160.009 |
| Atoms | 78 |
| Rings | 4 |
| Heavy atoms | 40 |
| Hydrogen atoms | 38 |
| Heteroatoms | 12 |
| N/O atoms | 10 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 1 |
| R/S chiral centers | 0 |
| 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 |
