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MCULE-3013433777-1
Structure
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MCULE-1986545733-0
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-3013433777-1.sdf |
| SMILES | MCULE-3013433777-1.smiles |
| Standard InChI | MCULE-3013433777-1.inchi |
| InChIKey | MCULE-3013433777-1.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-904058737 | 95 | As a main component | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 868.814 |
| logP | 5.7592 |
| H-bond acceptors | 15 |
| H-bond donors | 3 |
| Rotatable bonds | 19 |
| PSA | 229.45 |
| RO5 violations | 3 |
| RO3 violations | 5 |
| Refractivity | 220.4956 |
| Atoms | 105 |
| Rings | 6 |
| Heavy atoms | 57 |
| Hydrogen atoms | 48 |
| Heteroatoms | 17 |
| N/O atoms | 15 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| Chiral centers | 5 |
| R/S chiral centers | 5 |
| Unknown chiral centers | 0 |
| Undefined chiral centers | 0 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
