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RELATIVE STEREO
MCULE-3556469135
Compound
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- InChIKey:
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- InChI:
- Formula:
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MCULE-4667377964
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-3556469135.sdf |
| SMILES | MCULE-3556469135.smiles |
| Standard InChI | MCULE-3556469135.inchi |
| InChIKey | MCULE-3556469135.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-580489581 | Manchester Organics | Compounds on demand | N/A | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 498.567 |
| logP | 2.9131 |
| H-bond acceptors | 9 |
| H-bond donors | 2 |
| Rotatable bonds | 13 |
| PSA | 114.4 |
| RO5 violations | 0 |
| RO3 violations | 4 |
| Refractivity | 137.4775 |
| Atoms | 70 |
| Rings | 3 |
| Heavy atoms | 36 |
| Hydrogen atoms | 34 |
| Heteroatoms | 9 |
| N/O atoms | 9 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 3 |
| R/S chiral centers | 3 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
