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UNKNOWN STEREO
MCULE-3088013292-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-8564542509-0
- Component type: Unknown
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1
MCULE-8597452933-0
- Component type: Unknown
| Name | File |
|---|---|
| SDF | MCULE-3088013292-0.sdf |
| SMILES | MCULE-3088013292-0.smiles |
| Standard InChI | MCULE-3088013292-0.inchi |
| InChIKey | MCULE-3088013292-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-505515617 | Hangzhou Apichem | Building Blocks in stock | 95 | As is | in stock |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 542.623 |
| logP | 3.3298 |
| H-bond acceptors | 11 |
| H-bond donors | 6 |
| Rotatable bonds | 12 |
| PSA | 172.06 |
| RO5 violations | 3 |
| RO3 violations | 6 |
| Refractivity | 152.169 |
| Atoms | 77 |
| Rings | 3 |
| Heavy atoms | 39 |
| Hydrogen atoms | 38 |
| Heteroatoms | 11 |
| 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 | 1 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
