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MCULE-6646136841
Compound
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-9548247298
- Component type: Main
-
1
MCULE-4408374633
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-6646136841.sdf |
| SMILES | MCULE-6646136841.smiles |
| Standard InChI | MCULE-6646136841.inchi |
| InChIKey | MCULE-6646136841.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-895192435 | 95 | As is | by synthesis |
| P-869141762 | 95 | As is | unavailable |
| P-888647036 | 95 | As is | unavailable |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 419.882 |
| logP | 2.7654 |
| H-bond acceptors | 6 |
| H-bond donors | 2 |
| Rotatable bonds | 2 |
| PSA | 114.08 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 115.0729 |
| Atoms | 46 |
| Rings | 4 |
| Heavy atoms | 28 |
| Hydrogen atoms | 18 |
| Heteroatoms | 9 |
| N/O atoms | 7 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| 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 |
