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MCULE-2161729152-1
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-2547252984-2
- Component type: Main
-
1
MCULE-6124492894-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-2161729152-1.sdf |
| SMILES | MCULE-2161729152-1.smiles |
| Standard InChI | MCULE-2161729152-1.inchi |
| InChIKey | MCULE-2161729152-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-560283290 | Innovapharm | Virtual Building Blocks | 95 | As is | by synthesis |
| P-593463731 | Otava | Virtual BB | 95 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 185.089 |
| logP | 0.7598 |
| H-bond acceptors | 2 |
| H-bond donors | 2 |
| Rotatable bonds | 2 |
| PSA | 65.76 |
| RO5 violations | 0 |
| RO3 violations | 1 |
| Refractivity | 40.7581 |
| Atoms | 16 |
| Rings | 0 |
| Heavy atoms | 7 |
| Hydrogen atoms | 9 |
| Heteroatoms | 4 |
| N/O atoms | 2 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
