MCULE-7825177244-0
- 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 | 34 USD | 90 | 19 working days | Get Quote |
5 mg | 51 USD | 90 | 19 working days | Get Quote |
10 mg | 65 USD | 90 | 19 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-7825177244-0.sdf |
SMILES | MCULE-7825177244-0.smiles |
Standard InChI | MCULE-7825177244-0.inchi |
InChIKey | MCULE-7825177244-0.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-893066301 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
P-502663246 | Innovapharm | Screening Compounds | 90 | As is | in stock |
P-503069534 | Innovapharm | Virtual Screening Compounds | 90 | As is | by synthesis |
P-12559750 | Otava | In-House Stock Library | 90 | As is | 50 mg |
P-18891592 | Princeton Biomolecular Research | Screening Compounds | 90 | As is | in stock |
P-12380308 | Specs | Screening Compounds | 90 | As is | 202 mg |
P-1924136 | VITAS M CHEMICAL LIMITED | Screening compounds | 90 | As is | 102 mg |
Property | Value |
---|---|
Components | 1 |
Mass | 465.922 |
logP | 5.8283 |
H-bond acceptors | 6 |
H-bond donors | 1 |
Rotatable bonds | 9 |
PSA | 79.98 |
RO5 violations | 1 |
RO3 violations | 5 |
Refractivity | 129.0223 |
Atoms | 57 |
Rings | 4 |
Heavy atoms | 33 |
Hydrogen atoms | 24 |
Heteroatoms | 7 |
N/O atoms | 6 |
Inorganic atoms | 0 |
Halogen atoms | 1 |
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 |