MCULE-7699769106-0
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- SMILES:
- InChI:
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1
MCULE-3105287312-0
- Component type: Main
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1
MCULE-9920754312-0
- Component type: Counter Ion
Name | File |
---|---|
SDF | MCULE-7699769106-0.sdf |
SMILES | MCULE-7699769106-0.smiles |
Standard InChI | MCULE-7699769106-0.inchi |
InChIKey | MCULE-7699769106-0.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-892942763 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
P-892942750 | A2B Chem | Predominantly Building Block on demand | N/A | Main component | by synthesis |
Property | Value |
---|---|
Components | 2 |
Mass | 521.559 |
logP | 1.3729 |
H-bond acceptors | 12 |
H-bond donors | 3 |
Rotatable bonds | 12 |
PSA | 154.94 |
RO5 violations | 2 |
RO3 violations | 4 |
Refractivity | 143.2003 |
Atoms | 72 |
Rings | 2 |
Heavy atoms | 37 |
Hydrogen atoms | 35 |
Heteroatoms | 12 |
N/O atoms | 12 |
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 | 2 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 2 |
Undefined stereo double bonds | 0 |