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MCULE-2815485673-1
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-2156027091-4
- Component type: Main
-
1
MCULE-3833394421-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-2815485673-1.sdf |
| SMILES | MCULE-2815485673-1.smiles |
| Standard InChI | MCULE-2815485673-1.inchi |
| InChIKey | MCULE-2815485673-1.txt |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 576.569 |
| logP | -2.036 |
| H-bond acceptors | 15 |
| H-bond donors | 3 |
| Rotatable bonds | 9 |
| PSA | 296.63 |
| RO5 violations | 2 |
| RO3 violations | 4 |
| Refractivity | 132.2353 |
| Atoms | 54 |
| Rings | 4 |
| Heavy atoms | 37 |
| Hydrogen atoms | 17 |
| Heteroatoms | 19 |
| N/O atoms | 15 |
| Inorganic atoms | 1 |
| 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 |
