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MCULE-1421017301
Compound
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-8446551716
- Component type: Unknown
| Name | File |
|---|---|
| SDF | MCULE-1421017301.sdf |
| SMILES | MCULE-1421017301.smiles |
| Standard InChI | MCULE-1421017301.inchi |
| InChIKey | MCULE-1421017301.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-867404483 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
| P-23115822 | TimTec | ActiMol 2 Week | 90 | As a component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 208.253 |
| logP | 2.5951 |
| H-bond acceptors | 3 |
| H-bond donors | 1 |
| Rotatable bonds | 5 |
| PSA | 46.53 |
| RO5 violations | 0 |
| RO3 violations | 1 |
| Refractivity | 58.9725 |
| Atoms | 31 |
| Rings | 1 |
| Heavy atoms | 15 |
| Hydrogen atoms | 16 |
| Heteroatoms | 3 |
| N/O atoms | 3 |
| 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 |
