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MCULE-2137208045-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-3397652903-1
- Component type: Main
-
2
MCULE-8295936189-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-2137208045-0.sdf |
| SMILES | MCULE-2137208045-0.smiles |
| Standard InChI | MCULE-2137208045-0.inchi |
| InChIKey | MCULE-2137208045-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-856044396 | LaboTest | Building Blocks | 90 | As is | unavailable |
| P-31258716 | LaboTest | Screening Collection | 90 | As is | unavailable |
| P-502366976 | TimTec | Building Block Collection | 90 | As is | in stock |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 360.447 |
| logP | -1.974 |
| H-bond acceptors | 6 |
| H-bond donors | 2 |
| Rotatable bonds | 7 |
| PSA | 113.48 |
| RO5 violations | 0 |
| RO3 violations | 4 |
| Refractivity | 101.5498 |
| Atoms | 54 |
| Rings | 2 |
| Heavy atoms | 26 |
| Hydrogen atoms | 28 |
| Heteroatoms | 6 |
| N/O atoms | 6 |
| 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 | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
