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MCULE-6417435947
Compound
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-6167997995
- Component type: Main
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MCULE-3281326081
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-6417435947.sdf |
| SMILES | MCULE-6417435947.smiles |
| Standard InChI | MCULE-6417435947.inchi |
| InChIKey | MCULE-6417435947.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-867448941 | N/A | As is | by synthesis |
| P-580504250 | 97 | As is | by synthesis |
| P-867449318 | N/A | As a main component | by synthesis |
| P-580465181 | 97 | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 193.115 |
| logP | 2.2072 |
| H-bond acceptors | 2 |
| H-bond donors | 1 |
| Rotatable bonds | 5 |
| PSA | 35.25 |
| RO5 violations | 0 |
| RO3 violations | 1 |
| Refractivity | 30.2724 |
| Atoms | 20 |
| Rings | 0 |
| Heavy atoms | 12 |
| Hydrogen atoms | 8 |
| Heteroatoms | 7 |
| N/O atoms | 2 |
| Inorganic atoms | 0 |
| Halogen atoms | 5 |
| 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 |
