MCULE-7022304092
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- SMILES:
- InChI:
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1
MCULE-6774310674
- Component type: Main
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1
MCULE-7728164114
- Component type: Counter Ion
Name | File |
---|---|
SDF | MCULE-7022304092.sdf |
SMILES | MCULE-7022304092.smiles |
Standard InChI | MCULE-7022304092.inchi |
InChIKey | MCULE-7022304092.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-675371980 | Innovapharm | Screening Compounds | 90 | As is | in stock |
P-675523519 | Innovapharm | Virtual Screening Compounds | 90 | As is | by synthesis |
P-893054001 | A2B Chem | Predominantly Building Block on demand | N/A | Main component | by synthesis |
Property | Value |
---|---|
Components | 2 |
Mass | 294.214 |
logP | 3.6607 |
H-bond acceptors | 3 |
H-bond donors | 2 |
Rotatable bonds | 6 |
PSA | 41.49 |
RO5 violations | 0 |
RO3 violations | 2 |
Refractivity | 77.7525 |
Atoms | 39 |
Rings | 1 |
Heavy atoms | 18 |
Hydrogen atoms | 21 |
Heteroatoms | 5 |
N/O atoms | 3 |
Inorganic atoms | 0 |
Halogen atoms | 2 |
Chiral centers | 1 |
R/S chiral centers | 0 |
Unknown chiral centers | 0 |
Undefined chiral centers | 1 |
Stereo double bonds | 0 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 0 |
Undefined stereo double bonds | 0 |