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MCULE-5164708659-0
Structure
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- InChIKey:
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- InChI:
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| Name | File |
|---|---|
| SDF | MCULE-5164708659-0.sdf |
| SMILES | MCULE-5164708659-0.smiles |
| Standard InChI | MCULE-5164708659-0.inchi |
| InChIKey | MCULE-5164708659-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-76539 | Chemical Block | Screening Library | 90 | As is | 85 mg |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 425.445 |
| logP | 1.988 |
| H-bond acceptors | 12 |
| H-bond donors | 3 |
| Rotatable bonds | 7 |
| PSA | 160.58 |
| RO5 violations | 1 |
| RO3 violations | 4 |
| Refractivity | 115.3156 |
| Atoms | 54 |
| Rings | 4 |
| Heavy atoms | 31 |
| Hydrogen atoms | 23 |
| Heteroatoms | 12 |
| N/O atoms | 12 |
| 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 |
