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MCULE-9596496291
Compound
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-1441840125
- Component type: Main
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MCULE-3138304849
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-9596496291.sdf |
| SMILES | MCULE-9596496291.smiles |
| Standard InChI | MCULE-9596496291.inchi |
| InChIKey | MCULE-9596496291.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-895463925 | 95 | As is | by synthesis |
| P-611496005 | 90 | As a main component | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 174.242 |
| logP | 2.3529 |
| H-bond acceptors | 2 |
| H-bond donors | 2 |
| Rotatable bonds | 0 |
| PSA | 38.05 |
| RO5 violations | 0 |
| RO3 violations | 0 |
| Refractivity | 57.6881 |
| Atoms | 27 |
| Rings | 3 |
| Heavy atoms | 13 |
| Hydrogen atoms | 14 |
| Heteroatoms | 2 |
| N/O atoms | 2 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 2 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 2 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
