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MCULE-5236609712-3
Structure
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- InChIKey:
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- InChI:
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MCULE-8138171723-2
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-5236609712-3.sdf |
| SMILES | MCULE-5236609712-3.smiles |
| Standard InChI | MCULE-5236609712-3.inchi |
| InChIKey | MCULE-5236609712-3.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-867297531 | A2B Chem | Predominantly Building Block on demand | N/A | As a main component | by synthesis |
| P-500403742 | Pi Chemicals | Virtual Compounds | 98 | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 425.394 |
| logP | -1.0309 |
| H-bond acceptors | 11 |
| H-bond donors | 4 |
| Rotatable bonds | 10 |
| PSA | 196.92 |
| RO5 violations | 1 |
| RO3 violations | 5 |
| Refractivity | 107.262 |
| Atoms | 50 |
| Rings | 3 |
| Heavy atoms | 31 |
| Hydrogen atoms | 19 |
| Heteroatoms | 11 |
| N/O atoms | 11 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| 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 |
