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MCULE-9556912021
Compound
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| Name | File |
|---|---|
| SDF | MCULE-9556912021.sdf |
| SMILES | MCULE-9556912021.smiles |
| Standard InChI | MCULE-9556912021.inchi |
| InChIKey | MCULE-9556912021.txt |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 440.917 |
| logP | 4.8833 |
| H-bond acceptors | 6 |
| H-bond donors | 1 |
| Rotatable bonds | 5 |
| PSA | 67.87 |
| RO5 violations | 0 |
| RO3 violations | 5 |
| Refractivity | 122.6202 |
| Atoms | 56 |
| Rings | 5 |
| Heavy atoms | 31 |
| Hydrogen atoms | 25 |
| Heteroatoms | 7 |
| N/O atoms | 6 |
| 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 | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
