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MCULE-4730330659-0
Structure
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- InChIKey:
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- InChI:
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MCULE-6150481524-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-4730330659-0.sdf |
| SMILES | MCULE-4730330659-0.smiles |
| Standard InChI | MCULE-4730330659-0.inchi |
| InChIKey | MCULE-4730330659-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-856024001 | LaboTest | Screening Collection | 90 | As a main component | unavailable |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 280.383 |
| logP | 2.5453 |
| H-bond acceptors | 2 |
| H-bond donors | 1 |
| Rotatable bonds | 3 |
| PSA | 13.67 |
| RO5 violations | 0 |
| RO3 violations | 0 |
| Refractivity | 88.9387 |
| Atoms | 43 |
| Rings | 3 |
| Heavy atoms | 21 |
| Hydrogen atoms | 22 |
| Heteroatoms | 2 |
| N/O atoms | 2 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
