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UNKNOWN STEREO
MCULE-8067092636
Compound
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-8696406011
- Component type: Main
-
1
MCULE-7728164114
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-8067092636.sdf |
| SMILES | MCULE-8067092636.smiles |
| Standard InChI | MCULE-8067092636.inchi |
| InChIKey | MCULE-8067092636.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-502587582 | 95 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 479.996 |
| logP | 5.6692 |
| H-bond acceptors | 6 |
| H-bond donors | 3 |
| Rotatable bonds | 12 |
| PSA | 93.45 |
| RO5 violations | 1 |
| RO3 violations | 5 |
| Refractivity | 134.3063 |
| Atoms | 64 |
| Rings | 4 |
| Heavy atoms | 34 |
| Hydrogen atoms | 30 |
| Heteroatoms | 7 |
| N/O atoms | 6 |
| Inorganic atoms | 0 |
| Halogen atoms | 1 |
| Chiral centers | 3 |
| R/S chiral centers | 3 |
| 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 |
