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MCULE-4544841191
Compound
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- InChI:
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| Name | File |
|---|---|
| SDF | MCULE-4544841191.sdf |
| SMILES | MCULE-4544841191.smiles |
| Standard InChI | MCULE-4544841191.inchi |
| InChIKey | MCULE-4544841191.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-893086060 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
| P-502510047 | Innovapharm | Virtual Building Blocks | 95 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 332.423 |
| logP | 2.2471 |
| H-bond acceptors | 6 |
| H-bond donors | 2 |
| Rotatable bonds | 6 |
| PSA | 98.05 |
| RO5 violations | 0 |
| RO3 violations | 4 |
| Refractivity | 96.3354 |
| Atoms | 43 |
| Rings | 3 |
| Heavy atoms | 23 |
| Hydrogen atoms | 20 |
| Heteroatoms | 7 |
| N/O atoms | 6 |
| 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 | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
