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MCULE-3827542330-1
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-7221126244-4
- Component type: Main
-
2
MCULE-3833394421-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-3827542330-1.sdf |
| SMILES | MCULE-3827542330-1.smiles |
| Standard InChI | MCULE-3827542330-1.inchi |
| InChIKey | MCULE-3827542330-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-893174171 | A2B Chem | Predominantly Building Block on demand | N/A | Main component as a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 221.939 |
| logP | 0.0648 |
| H-bond acceptors | 7 |
| H-bond donors | 2 |
| Rotatable bonds | 2 |
| PSA | 149.57 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 22.1086 |
| Atoms | 13 |
| Rings | 0 |
| Heavy atoms | 11 |
| Hydrogen atoms | 2 |
| Heteroatoms | 11 |
| N/O atoms | 7 |
| Inorganic atoms | 2 |
| 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 |
