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MCULE-1432137223-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-6273872492-1
- Component type: Main
-
2
MCULE-3833394421-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-1432137223-0.sdf |
| SMILES | MCULE-1432137223-0.smiles |
| Standard InChI | MCULE-1432137223-0.inchi |
| InChIKey | MCULE-1432137223-0.txt |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 546.477 |
| logP | 2.7355 |
| H-bond acceptors | 9 |
| H-bond donors | 2 |
| Rotatable bonds | 10 |
| PSA | 147.69 |
| RO5 violations | 1 |
| RO3 violations | 4 |
| Refractivity | 133.0594 |
| Atoms | 63 |
| Rings | 4 |
| Heavy atoms | 39 |
| Hydrogen atoms | 24 |
| Heteroatoms | 11 |
| N/O atoms | 9 |
| Inorganic atoms | 2 |
| Halogen atoms | 0 |
| Chiral centers | 2 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 2 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
