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 WQFCBXSMBOMTTO-UHFFFAOYSA-N
Smiles Fc1ccccc1N2C=NN3C(=O)c4c(SCc5ccccc5)nn(c6ccccc6)c4N=C23
InChI
InChI=1S/C25H17FN6OS/c26-19-13-7-8-14-20(19)30-16-27-32-24(33)21-22(28-25(30)32)31(18-11-5-2-6-12-18)29-23(21)34-15-17-9-3-1-4-10-17/h1-14,16H,15H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H17FN6OS
Molecular Weight 468.51
AlogP 5.8
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 91.38
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2228546
PubChem 25068017