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MCULE-9149573537-2
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-5992625927-0
- Component type: Main
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MCULE-2010695755-1
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-9149573537-2.sdf |
| SMILES | MCULE-9149573537-2.smiles |
| Standard InChI | MCULE-9149573537-2.inchi |
| InChIKey | MCULE-9149573537-2.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-675272657 | Innovapharm | Virtual Building Blocks | 95 | As a main component | by synthesis |
| P-502486390 | Innovapharm | Virtual Building Blocks | 95 | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 211.288 |
| logP | -0.9795 |
| H-bond acceptors | 5 |
| H-bond donors | 3 |
| Rotatable bonds | 2 |
| PSA | 128.51 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 48.3449 |
| Atoms | 23 |
| Rings | 1 |
| Heavy atoms | 12 |
| Hydrogen atoms | 11 |
| Heteroatoms | 7 |
| N/O atoms | 5 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 2 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 2 |
| Stereo double bonds | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
