MCULE-4967208074
- 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.
-
1
MCULE-7973711824
- Component type: Main
-
1
MCULE-6647815245
- Component type: Counter Ion
Name | File |
---|---|
SDF | MCULE-4967208074.sdf |
SMILES | MCULE-4967208074.smiles |
Standard InChI | MCULE-4967208074.inchi |
InChIKey | MCULE-4967208074.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-4856610 | ChemBridge | EXPRESS-Pick Collection | 90 | As is | in stock |
P-491193249 | Princeton Biomolecular Research | Building Blocks Synthesis | 95 | Main component | by synthesis |
Property | Value |
---|---|
Components | 2 |
Mass | 319.736 |
logP | 1.5013 |
H-bond acceptors | 7 |
H-bond donors | 3 |
Rotatable bonds | 8 |
PSA | 105.09 |
RO5 violations | 0 |
RO3 violations | 4 |
Refractivity | 76.3303 |
Atoms | 39 |
Rings | 1 |
Heavy atoms | 21 |
Hydrogen atoms | 18 |
Heteroatoms | 8 |
N/O atoms | 7 |
Inorganic atoms | 0 |
Halogen atoms | 1 |
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 |