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UNKNOWN STEREO
MCULE-2252489849-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-1703699091-2
- Component type: Main
-
1
MCULE-3833394421-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-2252489849-0.sdf |
| SMILES | MCULE-2252489849-0.smiles |
| Standard InChI | MCULE-2252489849-0.inchi |
| InChIKey | MCULE-2252489849-0.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-855092997 | 90 | As is | in stock |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 685.407 |
| logP | -1.2398 |
| H-bond acceptors | 21 |
| H-bond donors | 7 |
| Rotatable bonds | 11 |
| PSA | 344.53 |
| RO5 violations | 3 |
| RO3 violations | 5 |
| Refractivity | 139.5131 |
| Atoms | 71 |
| Rings | 5 |
| Heavy atoms | 45 |
| Hydrogen atoms | 26 |
| Heteroatoms | 24 |
| N/O atoms | 21 |
| Inorganic atoms | 1 |
| Halogen atoms | 0 |
| Chiral centers | 8 |
| R/S chiral centers | 8 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
