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UNKNOWN STEREO
MCULE-2345430402
Compound
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| Name | File |
|---|---|
| SDF | MCULE-2345430402.sdf |
| SMILES | MCULE-2345430402.smiles |
| Standard InChI | MCULE-2345430402.inchi |
| InChIKey | MCULE-2345430402.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-505522683 | Hangzhou Apichem | Building Blocks in stock | 95 | As is | in stock |
| P-500404170 | Pi Chemicals | Virtual Compounds | 98 | As is | by synthesis |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 447.008 |
| logP | 2.3445 |
| H-bond acceptors | 4 |
| H-bond donors | 2 |
| Rotatable bonds | 4 |
| PSA | 72.55 |
| RO5 violations | 0 |
| RO3 violations | 4 |
| Refractivity | 77.2784 |
| Atoms | 27 |
| Rings | 1 |
| Heavy atoms | 16 |
| Hydrogen atoms | 11 |
| Heteroatoms | 6 |
| N/O atoms | 4 |
| Inorganic atoms | 0 |
| Halogen atoms | 2 |
| 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 |
