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MCULE-5159132025-1
Structure
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- InChI:
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| Name | File |
|---|---|
| SDF | MCULE-5159132025-1.sdf |
| SMILES | MCULE-5159132025-1.smiles |
| Standard InChI | MCULE-5159132025-1.inchi |
| InChIKey | MCULE-5159132025-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-852180540 | A2B Chem | Predominantly Building Block on demand | N/A | As an isomer | by synthesis |
| P-895339243 | MedChemExpress | Building Blocks on demand | 95 | As an isomer | by synthesis |
| P-856969977 | Princeton Biomolecular Research | Building Blocks Synthesis | 95 | As an isomer | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 200.689 |
| logP | 3.2667 |
| H-bond acceptors | 2 |
| H-bond donors | 2 |
| Rotatable bonds | 3 |
| PSA | 75.17 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 55.1141 |
| Atoms | 21 |
| Rings | 1 |
| Heavy atoms | 12 |
| Hydrogen atoms | 9 |
| Heteroatoms | 4 |
| N/O atoms | 2 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 1 |
| Cis/trans stereo double bonds | 1 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
