MCULE-9225037133
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Name | File |
---|---|
SDF | MCULE-9225037133.sdf |
SMILES | MCULE-9225037133.smiles |
Standard InChI | MCULE-9225037133.inchi |
InChIKey | MCULE-9225037133.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-502732937 | Innovapharm | Screening Compounds | 90 | As is | in stock |
P-503406601 | Innovapharm | Virtual Screening Compounds | 90 | As is | by synthesis |
P-33871577 | TimTec | ActiMol 6 Week | 90 | As is | in stock |
Property | Value |
---|---|
Components | 1 |
Mass | 312.388 |
logP | 3.7958 |
H-bond acceptors | 4 |
H-bond donors | 1 |
Rotatable bonds | 3 |
PSA | 79.9 |
RO5 violations | 0 |
RO3 violations | 4 |
Refractivity | 94.8257 |
Atoms | 38 |
Rings | 3 |
Heavy atoms | 22 |
Hydrogen atoms | 16 |
Heteroatoms | 5 |
N/O atoms | 4 |
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 | 1 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 1 |
Undefined stereo double bonds | 0 |