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MCULE-4310964857-1
Structure
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- InChIKey:
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- InChI:
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MCULE-1942099454-2
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-4310964857-1.sdf |
| SMILES | MCULE-4310964857-1.smiles |
| Standard InChI | MCULE-4310964857-1.inchi |
| InChIKey | MCULE-4310964857-1.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-492242411 | 95 | As is | in stock |
| P-885519658 | 95 | As is | by synthesis |
| P-885546182 | 95 | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 211.262 |
| logP | 3.5182 |
| H-bond acceptors | 3 |
| H-bond donors | 2 |
| Rotatable bonds | 3 |
| PSA | 50.41 |
| RO5 violations | 0 |
| RO3 violations | 1 |
| Refractivity | 67.1851 |
| Atoms | 29 |
| Rings | 2 |
| Heavy atoms | 16 |
| Hydrogen atoms | 13 |
| Heteroatoms | 3 |
| N/O atoms | 3 |
| 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 | 1 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
