MCULE-9445447293
- InChIKey:
- SMILES:
- InChI:
- Formula:
- 1-Click Docking Predict the binding orientation and affinity of the ligand to a target.
- Toxicity checker Searching for substructures commonly found in toxic and promiscuous ligands.
- Property calculator Create a physicochemical property profile for the compound in a second.
- Similarity search Find analogs by similarity search.
- Substructure search Find analogs by substructure search.
Name | File |
---|---|
SDF | MCULE-9445447293.sdf |
SMILES | MCULE-9445447293.smiles |
Standard InChI | MCULE-9445447293.inchi |
InChIKey | MCULE-9445447293.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-502630768 | Innovapharm | Screening Compounds | 90 | As is | in stock |
P-33820948 | TimTec | ActiMol 6 Week | 90 | As is | in stock |
Property | Value |
---|---|
Components | 1 |
Mass | 334.367 |
logP | 3.8539 |
H-bond acceptors | 5 |
H-bond donors | 2 |
Rotatable bonds | 6 |
PSA | 70.92 |
RO5 violations | 0 |
RO3 violations | 5 |
Refractivity | 98.0577 |
Atoms | 43 |
Rings | 3 |
Heavy atoms | 25 |
Hydrogen atoms | 18 |
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 | 1 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 1 |
Undefined stereo double bonds | 0 |