MCULE-8400527883-0
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1
MCULE-3597900641-0
- Component type: Main
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1
MCULE-7728164114-1
- Component type: Counter Ion
Name | File |
---|---|
SDF | MCULE-8400527883-0.sdf |
SMILES | MCULE-8400527883-0.smiles |
Standard InChI | MCULE-8400527883-0.inchi |
InChIKey | MCULE-8400527883-0.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-675520132 | Innovapharm | Virtual Screening Compounds | 90 | As is | by synthesis |
Property | Value |
---|---|
Components | 2 |
Mass | 406.783 |
logP | 4.9718 |
H-bond acceptors | 3 |
H-bond donors | 1 |
Rotatable bonds | 5 |
PSA | 32.7 |
RO5 violations | 0 |
RO3 violations | 3 |
Refractivity | 106.4108 |
Atoms | 52 |
Rings | 2 |
Heavy atoms | 23 |
Hydrogen atoms | 29 |
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 |