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MCULE-3962014784
Compound
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| Name | File |
|---|---|
| SDF | MCULE-3962014784.sdf |
| SMILES | MCULE-3962014784.smiles |
| Standard InChI | MCULE-3962014784.inchi |
| InChIKey | MCULE-3962014784.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-494305870 | 95 | As is | unavailable |
| P-860056275 | 98 | As is | by synthesis |
| P-493678914 | N/A | As is | in stock |
| P-854720716 | 95 | As is | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 537.604 |
| logP | 5.9344 |
| H-bond acceptors | 8 |
| H-bond donors | 2 |
| Rotatable bonds | 7 |
| PSA | 94.72 |
| RO5 violations | 2 |
| RO3 violations | 5 |
| Refractivity | 157.221 |
| Atoms | 71 |
| Rings | 8 |
| Heavy atoms | 40 |
| Hydrogen atoms | 31 |
| Heteroatoms | 8 |
| N/O atoms | 8 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 3 |
| R/S chiral centers | 3 |
| 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 |
