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MCULE-1811415265-1
Structure
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MCULE-8700631715-1
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-1811415265-1.sdf |
| SMILES | MCULE-1811415265-1.smiles |
| Standard InChI | MCULE-1811415265-1.inchi |
| InChIKey | MCULE-1811415265-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-675293476 | Innovapharm | Virtual Building Blocks | 95 | As a main component | by synthesis |
| P-500402922 | Pi Chemicals | Virtual Compounds | 97 | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 122.148 |
| logP | 0.5848 |
| H-bond acceptors | 3 |
| H-bond donors | 3 |
| Rotatable bonds | 1 |
| PSA | 64.01 |
| RO5 violations | 0 |
| RO3 violations | 1 |
| Refractivity | 36.3958 |
| Atoms | 17 |
| Rings | 1 |
| Heavy atoms | 9 |
| Hydrogen atoms | 8 |
| Heteroatoms | 3 |
| N/O atoms | 3 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| 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 | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
