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MCULE-1827076810-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-5064228343-0
- Component type: Main
-
1
MCULE-6692975244-1
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-1827076810-0.sdf |
| SMILES | MCULE-1827076810-0.smiles |
| Standard InChI | MCULE-1827076810-0.inchi |
| InChIKey | MCULE-1827076810-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-502485924 | Innovapharm | Virtual Building Blocks | 95 | Main component | by synthesis |
| P-503491787 | Innovapharm | Virtual Screening Compounds | 90 | Main component | by synthesis |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 326.550 |
| logP | 3.1877 |
| H-bond acceptors | 4 |
| H-bond donors | 1 |
| Rotatable bonds | 5 |
| PSA | 128.68 |
| RO5 violations | 0 |
| RO3 violations | 5 |
| Refractivity | 90.2177 |
| Atoms | 45 |
| Rings | 1 |
| Heavy atoms | 19 |
| Hydrogen atoms | 26 |
| Heteroatoms | 7 |
| N/O atoms | 4 |
| 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 |
