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UNKNOWN STEREO
MCULE-5008337030-0
Structure
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- InChIKey:
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- InChI:
- Formula:
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1
MCULE-1208976029-5
- Component type: Main
-
2
MCULE-3833394421-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-5008337030-0.sdf |
| SMILES | MCULE-5008337030-0.smiles |
| Standard InChI | MCULE-5008337030-0.inchi |
| InChIKey | MCULE-5008337030-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-892941231 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 3 |
| Mass | 485.361 |
| logP | -1.6691 |
| H-bond acceptors | 13 |
| H-bond donors | 4 |
| Rotatable bonds | 10 |
| PSA | 218.94 |
| RO5 violations | 1 |
| RO3 violations | 5 |
| Refractivity | 108.034 |
| Atoms | 51 |
| Rings | 3 |
| Heavy atoms | 34 |
| Hydrogen atoms | 17 |
| Heteroatoms | 15 |
| N/O atoms | 13 |
| Inorganic atoms | 2 |
| 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 |
