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MCULE-9173353630-0
Structure
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- InChIKey:
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- InChI:
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MCULE-4823253805-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-9173353630-0.sdf |
| SMILES | MCULE-9173353630-0.smiles |
| Standard InChI | MCULE-9173353630-0.inchi |
| InChIKey | MCULE-9173353630-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-44969 | Chemical Block | Screening Library | 90 | As a main component | unavailable |
| P-33432761 | TimTec | ActiMol 3 Week | 90 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 439.228 |
| logP | 5.1823 |
| H-bond acceptors | 4 |
| H-bond donors | 1 |
| Rotatable bonds | 3 |
| PSA | 61.51 |
| RO5 violations | 1 |
| RO3 violations | 4 |
| Refractivity | 128.235 |
| Atoms | 53 |
| Rings | 6 |
| Heavy atoms | 32 |
| Hydrogen atoms | 21 |
| Heteroatoms | 6 |
| N/O atoms | 4 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 4 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 4 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
