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MCULE-1129308393-1
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-3867000095-1
- Component type: Counter Ion
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1
MCULE-1838427828-1
- Component type: Unknown
| Name | File |
|---|---|
| SDF | MCULE-1129308393-1.sdf |
| SMILES | MCULE-1129308393-1.smiles |
| Standard InChI | MCULE-1129308393-1.inchi |
| InChIKey | MCULE-1129308393-1.txt |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 227.238 |
| logP | -4.2992 |
| H-bond acceptors | 7 |
| H-bond donors | 4 |
| Rotatable bonds | 4 |
| PSA | 184.33 |
| RO5 violations | 0 |
| RO3 violations | 4 |
| Refractivity | 48.889 |
| Atoms | 27 |
| Rings | 0 |
| Heavy atoms | 14 |
| Hydrogen atoms | 13 |
| Heteroatoms | 8 |
| N/O atoms | 7 |
| Inorganic atoms | 0 |
| 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 |
