Get optimized quotes instantly for 35M+ unique compounds. Create a free account and start optimizing your compound procurement. Learn more »
MCULE-1051040595
Compound
Show structure
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 | 164 USD | 90 | 8 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-1051040595.sdf |
| SMILES | MCULE-1051040595.smiles |
| Standard InChI | MCULE-1051040595.inchi |
| InChIKey | MCULE-1051040595.txt |
| mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|---|---|
| P-489177637 | Amadis Chemical Company Limited | Amadis Chemical General Catalog | 97 | As is | in stock |
| P-355954 | Chemical Block | Screening Library | 90 | As is | 7 mg |
| P-34733782 | Crea-Chim | HTS compounds | 90 | As an isomer | unavailable |
| P-875271957 | TimTec | ActiMol 1 Week - Stock | 90 | As an isomer | 3 mg |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 300.305 |
| logP | 3.3085 |
| H-bond acceptors | 5 |
| H-bond donors | 1 |
| Rotatable bonds | 4 |
| PSA | 57.15 |
| RO5 violations | 0 |
| RO3 violations | 4 |
| Refractivity | 82.882 |
| Atoms | 38 |
| Rings | 3 |
| Heavy atoms | 22 |
| Hydrogen atoms | 16 |
| Heteroatoms | 5 |
| N/O atoms | 5 |
| 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 | 1 |
| Cis/trans stereo double bonds | 1 |
| Unknown stereo double bonds | 0 |
| Undefined stereo double bonds | 0 |
