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MCULE-3799166756
Compound
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| Name | File |
|---|---|
| SDF | MCULE-3799166756.sdf |
| SMILES | MCULE-3799166756.smiles |
| Standard InChI | MCULE-3799166756.inchi |
| InChIKey | MCULE-3799166756.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-580491790 | Manchester Organics | Compounds on demand | N/A | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 153.117 |
| logP | 0.8052 |
| H-bond acceptors | 4 |
| H-bond donors | 3 |
| Rotatable bonds | 2 |
| PSA | 93.36 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 35.0365 |
| Atoms | 21 |
| Rings | 0 |
| Heavy atoms | 9 |
| Hydrogen atoms | 12 |
| Heteroatoms | 5 |
| N/O atoms | 4 |
| 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 |
