MCULE-3124522207
- 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-8586852627
- Component type: Main
Name | File |
---|---|
SDF | MCULE-3124522207.sdf |
SMILES | MCULE-3124522207.smiles |
Standard InChI | MCULE-3124522207.inchi |
InChIKey | MCULE-3124522207.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-892937609 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
P-869141430 | TargetMol | Screening Compounds - synthesis | 95 | As is | by synthesis |
P-888646896 | TargetMol | Screening Compounds - stock amount | 95 | As is | unavailable |
P-892944875 | A2B Chem | Predominantly Building Block on demand | N/A | As a main component | by synthesis |
P-869135429 | TargetMol | Screening Compounds - synthesis | 95 | As a main component | by synthesis |
P-888644321 | TargetMol | Screening Compounds - stock amount | 95 | As a main component | unavailable |
Property | Value |
---|---|
Components | 1 |
Mass | 464.556 |
logP | 3.4513 |
H-bond acceptors | 7 |
H-bond donors | 0 |
Rotatable bonds | 5 |
PSA | 81.84 |
RO5 violations | 0 |
RO3 violations | 5 |
Refractivity | 143.901 |
Atoms | 66 |
Rings | 5 |
Heavy atoms | 34 |
Hydrogen atoms | 32 |
Heteroatoms | 8 |
N/O atoms | 8 |
Inorganic atoms | 0 |
Halogen atoms | 0 |
Chiral centers | 3 |
R/S chiral centers | 3 |
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 |