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UNKNOWN STEREO
MCULE-1232207442-2
Structure
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- InChIKey:
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- InChI:
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MCULE-6003212303-1
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-1232207442-2.sdf |
| SMILES | MCULE-1232207442-2.smiles |
| Standard InChI | MCULE-1232207442-2.inchi |
| InChIKey | MCULE-1232207442-2.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-611453280 | Toronto Research | In stock | 90 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 644.664 |
| logP | -0.0783 |
| H-bond acceptors | 17 |
| H-bond donors | 3 |
| Rotatable bonds | 12 |
| PSA | 273.69 |
| RO5 violations | 2 |
| RO3 violations | 4 |
| Refractivity | 162.3037 |
| Atoms | 70 |
| Rings | 5 |
| Heavy atoms | 44 |
| Hydrogen atoms | 26 |
| Heteroatoms | 19 |
| N/O atoms | 17 |
| 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 |
