MCULE-2873355023
- InChIKey:
- SMILES:
- InChI:
- Formula:
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MCULE-8906948051
- Component type: Main
Name | File |
---|---|
SDF | MCULE-2873355023.sdf |
SMILES | MCULE-2873355023.smiles |
Standard InChI | MCULE-2873355023.inchi |
InChIKey | MCULE-2873355023.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-593140054 | Otava | Virtual BB | 95 | As is | by synthesis |
P-855239749 | Toronto Research | In stock | 90 | As is | in stock |
P-886972711 | eNovation Chemicals LLC | Building Block on demand | 98 | As a main component | by synthesis |
Property | Value |
---|---|
Components | 1 |
Mass | 239.355 |
logP | 4.19 |
H-bond acceptors | 1 |
H-bond donors | 1 |
Rotatable bonds | 7 |
PSA | 12.03 |
RO5 violations | 0 |
RO3 violations | 2 |
Refractivity | 77.9247 |
Atoms | 39 |
Rings | 2 |
Heavy atoms | 18 |
Hydrogen atoms | 21 |
Heteroatoms | 1 |
N/O atoms | 1 |
Inorganic atoms | 0 |
Halogen atoms | 0 |
Chiral centers | 0 |
R/S chiral centers | 0 |
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 |