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MCULE-3080337748-0
Structure
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- InChIKey:
- SMILES:
- InChI:
- Formula:
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1
MCULE-4191464347-0
- Component type: Main
-
1
MCULE-3867000095-0
- Component type: Counter Ion
| Name | File |
|---|---|
| SDF | MCULE-3080337748-0.sdf |
| SMILES | MCULE-3080337748-0.smiles |
| Standard InChI | MCULE-3080337748-0.inchi |
| InChIKey | MCULE-3080337748-0.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-596766654 | Synthonix | In-stock Building Blocks | 95 | As is | unavailable |
| P-580480913 | Manchester Organics | Compounds on demand | N/A | Main component | by synthesis |
| Property | Value |
|---|---|
| Components | 2 |
| Mass | 430.450 |
| logP | 0.974 |
| H-bond acceptors | 9 |
| H-bond donors | 6 |
| Rotatable bonds | 7 |
| PSA | 170.18 |
| RO5 violations | 1 |
| RO3 violations | 5 |
| Refractivity | 114.5323 |
| Atoms | 57 |
| Rings | 3 |
| Heavy atoms | 31 |
| Hydrogen atoms | 26 |
| Heteroatoms | 9 |
| N/O atoms | 9 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 3 |
| R/S chiral centers | 0 |
| Unknown chiral centers | 1 |
| Undefined chiral centers | 2 |
| Stereo double bonds | 0 |
| Cis/trans stereo double bonds | 0 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
