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UNKNOWN STEREO
MCULE-5836802017-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-7728164114-0
- Component type: Counter Ion
-
1
MCULE-7888348456-0
- Component type: Unknown
-
1
MCULE-1225862014-0
- Component type: Unknown
| Name | File |
|---|---|
| SDF | MCULE-5836802017-0.sdf |
| SMILES | MCULE-5836802017-0.smiles |
| Standard InChI | MCULE-5836802017-0.inchi |
| InChIKey | MCULE-5836802017-0.txt |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 635.198 |
| logP | 7.0174 |
| H-bond acceptors | 4 |
| H-bond donors | 0 |
| Rotatable bonds | 8 |
| PSA | 70.84 |
| RO5 violations | 2 |
| RO3 violations | 5 |
| Refractivity | 179.11 |
| Atoms | 94 |
| Rings | 3 |
| Heavy atoms | 42 |
| Hydrogen atoms | 52 |
| Heteroatoms | 6 |
| N/O atoms | 4 |
| Inorganic atoms | 1 |
| Halogen atoms | 1 |
| Chiral centers | 2 |
| R/S chiral centers | 2 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 2 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 2 |
| Undefined stereo double bonds | 0 |
