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RELATIVE STEREO
MCULE-6401552841
Compound
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- InChIKey:
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- InChI:
- Formula:
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| Name | File |
|---|---|
| SDF | MCULE-6401552841.sdf |
| SMILES | MCULE-6401552841.smiles |
| Standard InChI | MCULE-6401552841.inchi |
| InChIKey | MCULE-6401552841.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-580502391 | Manchester Organics | Compounds on demand | N/A | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 456.699 |
| logP | 7.0895 |
| H-bond acceptors | 3 |
| H-bond donors | 2 |
| Rotatable bonds | 2 |
| PSA | 57.53 |
| RO5 violations | 1 |
| RO3 violations | 2 |
| Refractivity | 136.9136 |
| Atoms | 81 |
| Rings | 5 |
| Heavy atoms | 33 |
| Hydrogen atoms | 48 |
| Heteroatoms | 3 |
| N/O atoms | 3 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 10 |
| R/S chiral centers | 10 |
| 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 |
