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MCULE-6905320224
Compound
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- InChIKey:
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- InChI:
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2
MCULE-1870836904
- Component type: Main
-
1
MCULE-9163528685
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-6905320224.sdf |
| SMILES | MCULE-6905320224.smiles |
| Standard InChI | MCULE-6905320224.inchi |
| InChIKey | MCULE-6905320224.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-500403933 | Pi Chemicals | Virtual Compounds | 98 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 845.082 |
| logP | 10.4896 |
| H-bond acceptors | 10 |
| H-bond donors | 2 |
| Rotatable bonds | 6 |
| PSA | 138.46 |
| RO5 violations | 2 |
| RO3 violations | 5 |
| Refractivity | 253.3616 |
| Atoms | 112 |
| Rings | 10 |
| Heavy atoms | 60 |
| Hydrogen atoms | 52 |
| Heteroatoms | 12 |
| N/O atoms | 10 |
| 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 | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
