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MCULE-8719072228-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-2082274469-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-8719072228-0.sdf |
| SMILES | MCULE-8719072228-0.smiles |
| Standard InChI | MCULE-8719072228-0.inchi |
| InChIKey | MCULE-8719072228-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-3238978 | VITAS M CHEMICAL LIMITED | Collections of Fragments for Fragment-based Drug Discovery | 90 | As is | unavailable |
| P-892487042 | Asinex | General screening catalog | 90 | As a main component | unavailable |
| P-34559298 | Crea-Chim | HTS compounds | 90 | As a main component | unavailable |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 246.391 |
| logP | 2.7869 |
| H-bond acceptors | 2 |
| H-bond donors | 0 |
| Rotatable bonds | 4 |
| PSA | 6.48 |
| RO5 violations | 0 |
| RO3 violations | 1 |
| Refractivity | 86.338 |
| Atoms | 44 |
| Rings | 2 |
| Heavy atoms | 18 |
| Hydrogen atoms | 26 |
| Heteroatoms | 2 |
| N/O atoms | 2 |
| 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 |
