MCULE-1476023029-0
- 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.
-
1
MCULE-8420744704-1
- Component type: Main
-
1
MCULE-2361956978-0
- Component type: Counter Ion
Name | File |
---|---|
SDF | MCULE-1476023029-0.sdf |
SMILES | MCULE-1476023029-0.smiles |
Standard InChI | MCULE-1476023029-0.inchi |
InChIKey | MCULE-1476023029-0.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-33256263 | TimTec | ActiMol 2 Week | 90 | As is | in stock |
P-892378894 | VITAS M CHEMICAL LIMITED | Screening compounds | 90 | Main component as a main component | unavailable |
Property | Value |
---|---|
Components | 2 |
Mass | 277.254 |
logP | -0.2303 |
H-bond acceptors | 7 |
H-bond donors | 1 |
Rotatable bonds | 1 |
PSA | 76.56 |
RO5 violations | 0 |
RO3 violations | 2 |
Refractivity | 73.0237 |
Atoms | 32 |
Rings | 3 |
Heavy atoms | 20 |
Hydrogen atoms | 12 |
Heteroatoms | 8 |
N/O atoms | 7 |
Inorganic atoms | 0 |
Halogen atoms | 1 |
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 |