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MCULE-9079966949-1
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-5744029504-1
- Component type: Main
-
1
MCULE-7728164114-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-9079966949-1.sdf |
| SMILES | MCULE-9079966949-1.smiles |
| Standard InChI | MCULE-9079966949-1.inchi |
| InChIKey | MCULE-9079966949-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-31264080 | LaboTest | Screening Collection | 90 | As is | unavailable |
| P-856044446 | LaboTest | Building Blocks | 90 | As is | unavailable |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 221.106 |
| logP | 2.4109 |
| H-bond acceptors | 2 |
| H-bond donors | 1 |
| Rotatable bonds | 0 |
| PSA | 57.74 |
| RO5 violations | 0 |
| RO3 violations | 0 |
| Refractivity | 55.3144 |
| Atoms | 18 |
| Rings | 2 |
| Heavy atoms | 12 |
| Hydrogen atoms | 6 |
| Heteroatoms | 5 |
| N/O atoms | 2 |
| Inorganic atoms | 0 |
| Halogen atoms | 2 |
| 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 |
