MCULE-3089669454
- 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 | 93 USD | 90 | 17 working days | Get Quote |
5 mg | 110 USD | 90 | 17 working days | Get Quote |
10 mg | 122 USD | 90 | 17 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.
-
MCULE-7324639538
- Component type: Main
Name | File |
---|---|
SDF | MCULE-3089669454.sdf |
SMILES | MCULE-3089669454.smiles |
Standard InChI | MCULE-3089669454.inchi |
InChIKey | MCULE-3089669454.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-886164941 | A2B Chem | Predominantly Building Block on demand | N/A | As a main component | by synthesis |
P-675444744 | Innovapharm | Screening Compounds | 90 | As a main component | in stock |
P-25770215 | Life Chemicals | Screening Compounds | 90 | As a main component | 10 mg |
Property | Value |
---|---|
Components | 1 |
Mass | 361.517 |
logP | 3.0732 |
H-bond acceptors | 4 |
H-bond donors | 2 |
Rotatable bonds | 9 |
PSA | 52.93 |
RO5 violations | 0 |
RO3 violations | 4 |
Refractivity | 105.0696 |
Atoms | 61 |
Rings | 3 |
Heavy atoms | 26 |
Hydrogen atoms | 35 |
Heteroatoms | 4 |
N/O atoms | 4 |
Inorganic atoms | 0 |
Halogen atoms | 0 |
Chiral centers | 4 |
R/S chiral centers | 0 |
Unknown chiral centers | 0 |
Undefined chiral centers | 4 |
Stereo double bonds | 0 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 0 |
Undefined stereo double bonds | 0 |