MCULE-5853473917
- InChIKey:
- SMILES:
- InChI:
- Formula:
Amount | Price
![]() Optimized compound price excluding delivery costs. Please note that automatic quote generation will optimize the total price based on your preferences.
|
Guaranteed purity (%) | Delivery time
![]() Estimated door-to-door delivery time for EU and US customers. It will be refined and optimized during quote generation after the shipping country is specified.
|
|
---|---|---|---|---|
1 mg | 174 USD | 90 | 25 working days | Get Quote |
5 mg | 244 USD | 90 | 25 working days | Get Quote |
10 mg | 278 USD | 90 | 25 working days | Get Quote |
- 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-5853473917.sdf |
SMILES | MCULE-5853473917.smiles |
Standard InChI | MCULE-5853473917.inchi |
InChIKey | MCULE-5853473917.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-596270335 | Asinex | General screening catalog | 90 | As is | 1000 mg |
P-852403205 | Matrix Scientific | All | N/A | As is | in stock |
P-23144806 | TimTec | ActiMol 4 Week - On demand | 94 | As is | by resynthesis (? - ? days) |
P-873212371 | TimTec | ActiMol 4 Week - On demand | 94 | As is | by resynthesis (? - ? days) |
P-588739821 | VITAS M CHEMICAL LIMITED | Virtual synthesis library | N/A | As is | by synthesis |
Property | Value |
---|---|
Components | 1 |
Mass | 248.364 |
logP | 3.1446 |
H-bond acceptors | 3 |
H-bond donors | 1 |
Rotatable bonds | 4 |
PSA | 38.49 |
RO5 violations | 0 |
RO3 violations | 2 |
Refractivity | 80.4914 |
Atoms | 42 |
Rings | 2 |
Heavy atoms | 18 |
Hydrogen atoms | 24 |
Heteroatoms | 3 |
N/O atoms | 3 |
Inorganic atoms | 0 |
Halogen atoms | 0 |
Chiral centers | 2 |
R/S chiral centers | 0 |
Unknown chiral centers | 0 |
Undefined chiral centers | 2 |
Stereo double bonds | 0 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 0 |
Undefined stereo double bonds | 0 |