Get optimized quotes instantly for 35M+ unique compounds. Create a free account and start optimizing your compound procurement. Learn more »
MCULE-4712315917-1
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 | 44 USD | 90 | 21 working days | Get Quote |
| 5 mg | 71 USD | 90 | 21 working days | Get Quote |
| 10 mg | 85 USD | 90 | 21 working days | Get Quote |
New customers are eligible for a 10% discount if indicated at the time of ordering.
- 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-4712315917-1.sdf |
| SMILES | MCULE-4712315917-1.smiles |
| Standard InChI | MCULE-4712315917-1.inchi |
| InChIKey | MCULE-4712315917-1.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-893064775 | A2B Chem | Predominantly Building Block on demand | N/A | As is | by synthesis |
| P-502704479 | Innovapharm | Screening Compounds | 90 | As is | in stock |
| P-503514447 | Innovapharm | Virtual Screening Compounds | 90 | As is | by synthesis |
| P-13488956 | InterBioScreen | Screening Compounds | 92 | As is | 219 mg |
| P-12600936 | Otava | In-House Stock Library | 90 | As is | 50 mg |
| P-19083668 | Princeton Biomolecular Research | Screening Compounds | 90 | As is | in stock |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 444.910 |
| logP | 5.1308 |
| H-bond acceptors | 6 |
| H-bond donors | 2 |
| Rotatable bonds | 4 |
| PSA | 82.11 |
| RO5 violations | 1 |
| RO3 violations | 5 |
| Refractivity | 127.6152 |
| Atoms | 53 |
| Rings | 5 |
| Heavy atoms | 32 |
| Hydrogen atoms | 21 |
| 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 |
