MCULE-7947826498
- 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-7947826498.sdf |
SMILES | MCULE-7947826498.smiles |
Standard InChI | MCULE-7947826498.inchi |
InChIKey | MCULE-7947826498.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-893013698 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
P-502919277 | Innovapharm | Screening Compounds | 90 | As is | in stock |
P-503477893 | Innovapharm | Virtual Screening Compounds | 90 | As is | by synthesis |
P-895633352 | MedChemExpress | Building Blocks on demand | 95 | As is | by synthesis |
P-33987714 | TimTec | ActiMol 6 Week | 90 | As is | in stock |
Property | Value |
---|---|
Components | 1 |
Mass | 204.221 |
logP | 2.4567 |
H-bond acceptors | 3 |
H-bond donors | 0 |
Rotatable bonds | 3 |
PSA | 39.44 |
RO5 violations | 0 |
RO3 violations | 0 |
Refractivity | 57.045 |
Atoms | 27 |
Rings | 2 |
Heavy atoms | 15 |
Hydrogen atoms | 12 |
Heteroatoms | 3 |
N/O atoms | 3 |
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 | 0 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 0 |
Undefined stereo double bonds | 0 |