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MCULE-1428219995
Compound
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- InChIKey:
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- InChI:
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1
MCULE-2234238646
- Component type: Main
-
1
MCULE-7728164114
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-1428219995.sdf |
| SMILES | MCULE-1428219995.smiles |
| Standard InChI | MCULE-1428219995.inchi |
| InChIKey | MCULE-1428219995.txt |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 453.598 |
| logP | 5.3058 |
| H-bond acceptors | 4 |
| H-bond donors | 1 |
| Rotatable bonds | 5 |
| PSA | 39.08 |
| RO5 violations | 1 |
| RO3 violations | 4 |
| Refractivity | 99.1807 |
| Atoms | 42 |
| Rings | 2 |
| Heavy atoms | 22 |
| Hydrogen atoms | 20 |
| Heteroatoms | 7 |
| N/O atoms | 4 |
| Inorganic atoms | 0 |
| Halogen atoms | 3 |
| 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 |
