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MCULE-1694199256-2
Structure
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- InChIKey:
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- InChI:
- Formula:
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| Name | File |
|---|---|
| SDF | MCULE-1694199256-2.sdf |
| SMILES | MCULE-1694199256-2.smiles |
| Standard InChI | MCULE-1694199256-2.inchi |
| InChIKey | MCULE-1694199256-2.txt |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 180.180 |
| logP | -0.2878 |
| H-bond acceptors | 4 |
| H-bond donors | 2 |
| Rotatable bonds | 3 |
| PSA | 86.38 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 45.5819 |
| Atoms | 23 |
| Rings | 1 |
| Heavy atoms | 13 |
| Hydrogen atoms | 10 |
| Heteroatoms | 4 |
| N/O atoms | 4 |
| 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 |
