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MCULE-1498000761-1
Structure
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- InChIKey:
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- InChI:
- Formula:
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| Name | File |
|---|---|
| SDF | MCULE-1498000761-1.sdf |
| SMILES | MCULE-1498000761-1.smiles |
| Standard InChI | MCULE-1498000761-1.inchi |
| InChIKey | MCULE-1498000761-1.txt |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 115.130 |
| logP | -0.4668 |
| H-bond acceptors | 3 |
| H-bond donors | 2 |
| Rotatable bonds | 1 |
| PSA | 52.82 |
| RO5 violations | 0 |
| RO3 violations | 0 |
| Refractivity | 33.7796 |
| Atoms | 17 |
| Rings | 1 |
| Heavy atoms | 8 |
| Hydrogen atoms | 9 |
| Heteroatoms | 3 |
| N/O atoms | 3 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 1 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 1 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
