Get optimized quotes instantly for 35M+ unique compounds. Create a free account and start optimizing your compound procurement. Learn more »
MCULE-6712849045-1
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:
- 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-6712849045-1.sdf |
| SMILES | MCULE-6712849045-1.smiles |
| Standard InChI | MCULE-6712849045-1.inchi |
| InChIKey | MCULE-6712849045-1.txt |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 178.217 |
| logP | 1.6168 |
| H-bond acceptors | 4 |
| H-bond donors | 1 |
| Rotatable bonds | 2 |
| PSA | 82.17 |
| RO5 violations | 0 |
| RO3 violations | 2 |
| Refractivity | 47.9557 |
| Atoms | 18 |
| Rings | 2 |
| Heavy atoms | 12 |
| Hydrogen atoms | 6 |
| Heteroatoms | 5 |
| N/O atoms | 4 |
| 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 | 0 |
| Unknown stereo double bonds | 1 |
| Undefined stereo double bonds | 0 |
