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UNKNOWN STEREO
MCULE-5869061875
Compound
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- InChI:
- Formula:
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| Name | File |
|---|---|
| SDF | MCULE-5869061875.sdf |
| SMILES | MCULE-5869061875.smiles |
| Standard InChI | MCULE-5869061875.inchi |
| InChIKey | MCULE-5869061875.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-580346550 | Debye Scientific | General Catalog | 95 | As is | by resynthesis (? - ? days) |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 459.478 |
| logP | 2.5669 |
| H-bond acceptors | 11 |
| H-bond donors | 6 |
| Rotatable bonds | 10 |
| PSA | 216.56 |
| RO5 violations | 2 |
| RO3 violations | 5 |
| Refractivity | 117.2246 |
| Atoms | 53 |
| Rings | 3 |
| Heavy atoms | 32 |
| Hydrogen atoms | 21 |
| Heteroatoms | 12 |
| N/O atoms | 11 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 1 |
| R/S chiral centers | 1 |
| 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 |
