MCULE-7844973694-0
- 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-5889301344-0
- Component type: Main
-
MCULE-1965586558-0
- Component type: Main
-
MCULE-2337905535-0
- Component type: Main
-
MCULE-5833375987-0
- Component type: Main
Name | File |
---|---|
SDF | MCULE-7844973694-0.sdf |
SMILES | MCULE-7844973694-0.smiles |
Standard InChI | MCULE-7844973694-0.inchi |
InChIKey | MCULE-7844973694-0.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-25838732 | Life Chemicals | Screening Compounds | 90 | As a main component | in stock |
P-25838694 | Life Chemicals | Screening Compounds | 90 | As a main component | in stock |
P-852509551 | Matrix Scientific | All | N/A | As a main component | in stock |
Property | Value |
---|---|
Components | 1 |
Mass | 711.992 |
logP | 12.6982 |
H-bond acceptors | 3 |
H-bond donors | 0 |
Rotatable bonds | 14 |
PSA | 17.17 |
RO5 violations | 2 |
RO3 violations | 3 |
Refractivity | 239.292 |
Atoms | 109 |
Rings | 8 |
Heavy atoms | 54 |
Hydrogen atoms | 55 |
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 |