Source | Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ... |
InChI Key | HKBJSDNECZUKSR-UHFFFAOYSA-N | |
---|---|---|
Smiles | ||
InChI |
|
Property Name | Value | |
---|---|---|
Molecular Formula | C14H12ClN3 | |
Molecular Weight | 257.72 | |
AlogP | 3.59 | |
Hydrogen Bond Acceptor | 2.0 | |
Hydrogen Bond Donor | 1.0 | |
Number of Rotational Bond | 2.0 | |
Polar Surface Area | 43.84 | |
Molecular species | NEUTRAL | |
Aromatic Rings | 3.0 | |
Heavy Atoms | 18.0 |
Resources | Reference | |
---|---|---|
ChEMBL | CHEMBL1314048 | |
PubChem | 743900 | |
SureChEMBL | SCHEMBL7337702 | |
ZINC | ZINC00184014 |