MCULE-9404566976
- 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.
-
MCULE-2224493536
- Component type: Main
Name | File |
---|---|
SDF | MCULE-9404566976.sdf |
SMILES | MCULE-9404566976.smiles |
Standard InChI | MCULE-9404566976.inchi |
InChIKey | MCULE-9404566976.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-4862461 | ChemBridge | EXPRESS-Pick Collection | 90 | As a main component | in stock |
Property | Value |
---|---|
Components | 1 |
Mass | 215.675 |
logP | 1.6916 |
H-bond acceptors | 3 |
H-bond donors | 2 |
Rotatable bonds | 6 |
PSA | 41.49 |
RO5 violations | 0 |
RO3 violations | 1 |
Refractivity | 56.3285 |
Atoms | 28 |
Rings | 1 |
Heavy atoms | 14 |
Hydrogen atoms | 14 |
Heteroatoms | 4 |
N/O atoms | 3 |
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 |