Get optimized quotes instantly for 40M+ unique compounds. Create a free account and start optimizing your compound procurement. Learn more »
MCULE-6996820854-0
Structure
Show compound
In order to add this molecule to a collection you have to create an account.
Sign up for free
- 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 | 35 USD | 95 | 12 working days | Get Quote |
| 5 mg | 76 USD | 95 | 12 working days | Get Quote |
| 10 mg | 109 USD | 95 | 12 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-6996820854-0.sdf |
| SMILES | MCULE-6996820854-0.smiles |
| Standard InChI | MCULE-6996820854-0.inchi |
| InChIKey | MCULE-6996820854-0.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-892859578 | 98 | As is | in stock |
| P-890151865 | 98 | As is | in stock |
| P-904613134 | 95 | As is | by resynthesis (? - ? days) |
| P-893611197 | 90 | As is | 23.98 g |
| P-580236329 | 95 | As is | by synthesis |
| P-888932626 | N/A | As is | by synthesis |
| P-888817013 | 98 | As is | 23.865 g |
| P-889772747 | 95 | As is | in stock |
| P-590987598 | 98 | As is | by synthesis |
| P-901422775 | 95 | As is | by synthesis |
| P-889037896 | 95 | As is | by synthesis |
| P-1275596538 | 95 | As is | in stock |
| P-1267006647 | 95 | As is | by synthesis |
| P-904084074 | 98 | As is | 5.3 g |
| P-892307308 | 95 | As is | in stock |
| P-1274336094 | 95 | As is | unavailable |
| P-869170214 | 95 | As is | 228 mg |
| P-888662801 | 95 | As is | 228 mg |
| P-894013027 | 98 | As is | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 328.315 |
| logP | 3.1914 |
| H-bond acceptors | 6 |
| H-bond donors | 1 |
| Rotatable bonds | 4 |
| PSA | 78.13 |
| RO5 violations | 0 |
| RO3 violations | 5 |
| Refractivity | 89.419 |
| Atoms | 40 |
| Rings | 3 |
| Heavy atoms | 24 |
| Hydrogen atoms | 16 |
| Heteroatoms | 6 |
| N/O atoms | 6 |
| Inorganic atoms | 0 |
| Halogen atoms | 0 |
| Chiral centers | 0 |
| R/S chiral centers | 0 |
| 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 |
