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MCULE-1333544883
Compound
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- InChIKey:
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- InChI:
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MCULE-1919312302
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-1333544883.sdf |
| SMILES | MCULE-1333544883.smiles |
| Standard InChI | MCULE-1333544883.inchi |
| InChIKey | MCULE-1333544883.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-901422583 | 95 | As is | by synthesis |
| P-899988365 | 95 | As is | by synthesis |
| P-869129239 | 95 | As is | unavailable |
| P-888641628 | 95 | As is | unavailable |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 457.455 |
| logP | 3.5601 |
| H-bond acceptors | 8 |
| H-bond donors | 2 |
| Rotatable bonds | 9 |
| PSA | 119.97 |
| RO5 violations | 0 |
| RO3 violations | 5 |
| Refractivity | 121.7646 |
| Atoms | 54 |
| Rings | 4 |
| Heavy atoms | 34 |
| Hydrogen atoms | 20 |
| Heteroatoms | 9 |
| N/O atoms | 8 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| Chiral centers | 1 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 1 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
