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MCULE-1593510108-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-2194624020-0
- Component type: Main
-
1
MCULE-6152801555-1
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-1593510108-0.sdf |
| SMILES | MCULE-1593510108-0.smiles |
| Standard InChI | MCULE-1593510108-0.inchi |
| InChIKey | MCULE-1593510108-0.txt |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 402.274 |
| logP | 2.9957 |
| H-bond acceptors | 5 |
| H-bond donors | 2 |
| Rotatable bonds | 6 |
| PSA | 56.73 |
| RO5 violations | 0 |
| RO3 violations | 3 |
| Refractivity | 99.8984 |
| Atoms | 44 |
| Rings | 2 |
| Heavy atoms | 21 |
| Hydrogen atoms | 23 |
| Heteroatoms | 6 |
| N/O atoms | 5 |
| 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 |
