Molecule Category Free-form
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 ...

Structure

InChI Key BOFFZGGIYDNCFH-UHFFFAOYSA-N
Smiles Cc1cc(sc1c2nc(nn2C)c3c(F)cccc3Cl)c4ccncc4
InChI
InChI=1S/C19H14ClFN4S/c1-11-10-15(12-6-8-22-9-7-12)26-17(11)19-23-18(24-25(19)2)16-13(20)4-3-5-14(16)21/h3-10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H14ClFN4S
Molecular Weight 384.86
AlogP 5.31
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 71.84
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2251778
PubChem 66855562
SureChEMBL SCHEMBL953998