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MCULE-4459364860-1
Structure
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- InChIKey:
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- InChI:
- Formula:
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1
MCULE-9619136719-1
- Component type: Main
-
1
MCULE-7981253226-1
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-4459364860-1.sdf |
| SMILES | MCULE-4459364860-1.smiles |
| Standard InChI | MCULE-4459364860-1.inchi |
| InChIKey | MCULE-4459364860-1.txt |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 504.493 |
| logP | 0.18578 |
| H-bond acceptors | 14 |
| H-bond donors | 5 |
| Rotatable bonds | 9 |
| PSA | 221.04 |
| RO5 violations | 2 |
| RO3 violations | 5 |
| Refractivity | 127.7849 |
| Atoms | 64 |
| Rings | 3 |
| Heavy atoms | 36 |
| Hydrogen atoms | 28 |
| Heteroatoms | 14 |
| N/O atoms | 14 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 2 |
| R/S chiral centers | 2 |
| 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 |
