MCULE-6243921692-0
- 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-4129237460-0
- Component type: Main
-
MCULE-6567855829-0
- Component type: Main
Name | File |
---|---|
SDF | MCULE-6243921692-0.sdf |
SMILES | MCULE-6243921692-0.smiles |
Standard InChI | MCULE-6243921692-0.inchi |
InChIKey | MCULE-6243921692-0.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-505492224 | Hangzhou Apichem | Building Blocks in stock | 95 | As is | in stock |
P-611500068 | Toronto Research | In stock | 90 | As is | in stock |
Property | Value |
---|---|
Components | 1 |
Mass | 299.363 |
logP | 1.439 |
H-bond acceptors | 4 |
H-bond donors | 1 |
Rotatable bonds | 1 |
PSA | 41.93 |
RO5 violations | 0 |
RO3 violations | 1 |
Refractivity | 86.7398 |
Atoms | 43 |
Rings | 5 |
Heavy atoms | 22 |
Hydrogen atoms | 21 |
Heteroatoms | 4 |
N/O atoms | 4 |
Inorganic atoms | 0 |
Halogen atoms | 0 |
Chiral centers | 5 |
R/S chiral centers | 5 |
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 |