MCULE-6786072697
- 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.
-
MCULE-5527340748
- Component type: Main
-
MCULE-7164422633
- Component type: Main
-
MCULE-3147994313
- Component type: Main
-
MCULE-3038492585
- Component type: Main
-
MCULE-3003654733
- Component type: Main
-
MCULE-6665885037
- Component type: Main
-
MCULE-2594465843
- Component type: Main
-
MCULE-1115640012
- Component type: Main
-
MCULE-2929747437
- Component type: Main
-
MCULE-5560036936
- Component type: Main
| Name | File |
|---|---|
| SDF | MCULE-6786072697.sdf |
| SMILES | MCULE-6786072697.smiles |
| Standard InChI | MCULE-6786072697.inchi |
| InChIKey | MCULE-6786072697.txt |
| mcule product ID | Guaranteed purity (%) | Product matching | Availability |
|---|---|---|---|
| P-580377100 | N/A | As a main component | by resynthesis (? - ? days) |
| P-580377104 | N/A | As a main component | by resynthesis (? - ? days) |
| Property | Value |
|---|---|
| Components | 1 |
| Mass | 621.180 |
| logP | 15.5363 |
| H-bond acceptors | 1 |
| H-bond donors | 0 |
| Rotatable bonds | 39 |
| PSA | 0.0 |
| RO5 violations | 2 |
| RO3 violations | 3 |
| Refractivity | 211.1894 |
| Atoms | 134 |
| Rings | 0 |
| Heavy atoms | 44 |
| Hydrogen atoms | 90 |
| Heteroatoms | 1 |
| N/O atoms | 1 |
| 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 |
