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UNKNOWN STEREO
MCULE-9477634511-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-5447222908-0
- Component type: Main
-
1
MCULE-7728164114-1
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-9477634511-0.sdf |
| SMILES | MCULE-9477634511-0.smiles |
| Standard InChI | MCULE-9477634511-0.inchi |
| InChIKey | MCULE-9477634511-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-867493396 | A2B Chem | Predominantly Building Block on demand | N/A | Main component | by synthesis |
| P-4051681 | ChemDiv | Discovery Chemistry Library | 90 | Main component | unavailable |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 213.745 |
| logP | 3.9462 |
| H-bond acceptors | 1 |
| H-bond donors | 1 |
| Rotatable bonds | 4 |
| PSA | 12.03 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 69.9437 |
| Atoms | 34 |
| Rings | 1 |
| Heavy atoms | 14 |
| Hydrogen atoms | 20 |
| Heteroatoms | 2 |
| N/O atoms | 1 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| Chiral centers | 2 |
| R/S chiral centers | 2 |
| 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 |
