MCULE-5698403855
- 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-5698403855.sdf |
SMILES | MCULE-5698403855.smiles |
Standard InChI | MCULE-5698403855.inchi |
InChIKey | MCULE-5698403855.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-504623602 | ChemBridge | RUSH - CORE LIBRARY | 90 | As is | in stock |
Property | Value |
---|---|
Components | 1 |
Mass | 328.447 |
logP | 0.9367 |
H-bond acceptors | 6 |
H-bond donors | 0 |
Rotatable bonds | 10 |
PSA | 51.24 |
RO5 violations | 0 |
RO3 violations | 3 |
Refractivity | 92.767 |
Atoms | 55 |
Rings | 2 |
Heavy atoms | 23 |
Hydrogen atoms | 32 |
Heteroatoms | 6 |
N/O atoms | 6 |
Inorganic atoms | 0 |
Halogen atoms | 0 |
Chiral centers | 1 |
R/S chiral centers | 0 |
Unknown chiral centers | 0 |
Undefined chiral centers | 1 |
Stereo double bonds | 0 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 0 |
Undefined stereo double bonds | 0 |