MCULE-1533175787
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Name | File |
---|---|
SDF | MCULE-1533175787.sdf |
SMILES | MCULE-1533175787.smiles |
Standard InChI | MCULE-1533175787.inchi |
InChIKey | MCULE-1533175787.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-503867567 | Innovapharm | Virtual Screening Compounds | 90 | As is | by synthesis |
P-893744388 | eNovation Chemicals LLC | Building Block on demand | 95 | As is | by synthesis |
Property | Value |
---|---|
Components | 1 |
Mass | 197.188 |
logP | 0.9618 |
H-bond acceptors | 5 |
H-bond donors | 1 |
Rotatable bonds | 5 |
PSA | 68.54 |
RO5 violations | 0 |
RO3 violations | 3 |
Refractivity | 47.4102 |
Atoms | 25 |
Rings | 1 |
Heavy atoms | 14 |
Hydrogen atoms | 11 |
Heteroatoms | 5 |
N/O atoms | 5 |
Inorganic atoms | 0 |
Halogen atoms | 0 |
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 |